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New frontiers in cross-coupling reactions promoted by palladium: combining enantioselective catalysis, C-H activations, new materials and in flux reactions aiming at high efficiency and sustainability in synthetic processes

Grant number: 14/25770-6
Support Opportunities:Research Projects - Thematic Grants
Start date: November 01, 2015
End date: July 31, 2022
Field of knowledge:Physical Sciences and Mathematics - Chemistry - Organic Chemistry
Principal Investigator:Carlos Roque Duarte Correia
Grantee:Carlos Roque Duarte Correia
Host Institution: Instituto de Química (IQ). Universidade Estadual de Campinas (UNICAMP). Campinas , SP, Brazil
Associated researchers:Ana Flávia Nogueira ; Ataualpa Albert Carmo Braga ; Caio Costa Oliveira ; Daniela Barretto Barbosa Trivella ; Júlio Cezar Pastre ; Paulo Cesar Muniz de Lacerda Miranda
Associated research grant(s):18/09665-9 - 16th International Congress of Quantum Chemistry, AR.EXT
Associated scholarship(s):22/03731-5 - Synthesis of new marinoquinoline derivatives with potential antimalarial activity, BP.DR
21/14403-6 - Applications of the enantioselective Heck-Matsuda reaction in the synthesis of enantiomerically enriched indolines: methodological development and applications, BP.DD
21/14298-8 - Enantioselective desymmetrization via Heck-Matsuda reactions: development of new methodologies and applications, BP.DD
 + associated scholarships 19/25657-9 - Radical arilations of endocyclic encarbamates by fotoredox: development of the new method, derivatization, and synthetic applications, BP.DR
19/02052-4 - Computational mechanistic studies of transition metal catalyzed functionalizations of alkenes: nonintuitive enantioselectivity induction modes applied on contiguos stereocenter formation and difunctionalizations., BP.PD
19/11337-2 - A bisdirectional enantioselective Heck-Matsuda reaction, BP.IC
19/04803-7 - Studies concerning the effect of a methylene spacer group in marinoquinolines: synthesis and biological evaluation, BP.IC
18/03143-0 - DEVELOPMENT OF NEW MARINOQUINOLINES AS ANTIMALARIAL AGENTS: DESIGN, SYNTHESIS AND BIOLOGICAL EVALUATION, BP.DR
18/16916-8 - Enantioselective and regioselective desymmetrizations directed by the substrate employing Heck-Matsuda reactions, BP.DD
18/08627-6 - Nickel catalyzed stereoselective C-C coupling reactions: design, evaluation of ligands, and synthetic applications, BP.PD
17/18238-4 - Catalytic C-H activation reactions: computational study aiming atom efficiency in CO2 fixation, BP.PD
18/00271-8 - Enantioselective Synthesis of Heterocylces via Intramolecular and Desymmetrizations Reacions Using Arenediazonium Salts, BP.PD
17/21494-2 - Synthesis of pharmacologically active compounds by the enantioselective Heck-Matsuda reaction and novel studies concerning the enantioselective acylation of cyclopentenes and cyclohexene compounds, BP.PD
18/02945-6 - Preliminar studies and development of the sequential intramolecular Heck-Matsuda reaction using carbon dioxide, BP.DD
17/11316-0 - Synthesis and evaluation of new marinoquinolines with potential antimalarial activity, BP.PD
17/18207-1 - Evaluating new palladium chiral catalysts and application in enantioselective Heck-Matsuda reaction development in new olefinic models: computational studies, BP.PD
16/18061-4 - Heck-Matsuda Arylation of Alkenyl Ethers and Derivatives: Expansion, Mechanistic Studies and Synthetic Applications of the Redox-Relay Strategy, BP.DR
16/21487-3 - Studies aiming at the enantioselective oxidative Heck reaction, BP.IC
16/00268-1 - New frontiers in cross-coupling reactions promoted by palladium: combining enantioselective catalysis, C-H activations, new materials and in flux reactions aiming at high efficiency and sustainability in synthetic processes, BP.IC - associated scholarships

Abstract

Palladium-catalyzed cross-coupling reactions constitute an extremely useful and powerful class of reactions available for organic synthesis nowadays. Among these reactions involving aryl halides/tosylates/mesylates as one of the partner reagents, we could mention the following couplings: i) the Heck-Mizoroki reactions, with olefins, ii) the Negishi coupling, employing organozinc and organoaluminum reagents, iii) the Corriu-Kumada-Murashashi coupling, with Grignard reagents, iv) the Stille coupling, involving organostannes, v) the Suzuki-Miyaura coupling of organoboranes, vi) the Hiyama coupling, using organosilicon compounds, and vii) the Sonogashira coupling of terminal alkynes.Despite the reasonably large number of those coupling reactions, there is still plenty of chemical room for further development and applications of those processes in view of their broad scope. Several key features of these processes are still unclear or were not investigated in depth at all. Moreover, many of those reactions need more work to achieve a higher level of applicability in synthesis. Aiming at getting on the frontline of knowledge of these coupling reactions, we are proposing as goals of the present project, i) a deeper understanding of the mechanistic aspects of these processes promoted by Pd, in particular of those involving the Heck arylations using arenediazonium tetrafluoroborates (the Heck-Matsuda arylations), ii) a mild migration from homogeneous conditions of these coupling reactions to heterogeneous conditions, which prove themselves applicable to continuous flow, and iii) the development and application of the less-known couplings, with emphasis on C-H oxidative activation, such as the Fujiwara-Moritani reaction and the Tsutsui-Narasaka reactions to synthesize heterocyclic compounds. The project encompasses all three aspects mentioned above, posing as specific goals: 1) to expand the use of the cross-coupling methods catalyzed by palladium at the same time it investigates new frontiers, such as the chirality transfer in the Heck-Matsuda reactions (enantioselective Heck-Matsuda reactions employing arenediazonium salts) in batch as well as using reactions in flow, 2) new applications for the oxidative cross-couplings of aromatic systems, 3) the use of palladium for the construction of new functional organic materials, 4) the application of modern computational methods to study and elucidate the precise mechanism of these reactions catalyzed by palladium, 5) to evaluate the inhibition of the proteasome and other enzymatic targets aiming at neglected diseases and, 6) the development and application of new dyes for sensitized solar cells. (AU)

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Scientific publications (132)
(References retrieved automatically from Web of Science and SciELO through information on FAPESP grants and their corresponding numbers as mentioned in the publications by the authors)
CHEN, MING-TSZ; HSIEH, BING-YAN; LIU, YI-HUNG; WU, KUO-HUI; LUSSARI, NATALIA; BRAGA, ATAUALPA A. C.. N,N `-bridged binuclear NHC palladium complexes: A combined experimental catalytic and computational study for the Suzuki reaction. Applied Organometallic Chemistry, v. 34, n. 10, . (15/01491-3, 14/25770-6)
LIGIERO, CAROLINA B. P.; OLIVEIRA, THIAGO V.; FONTES, CHARBEL C. F.; BARRAGAN, JOSE T. C.; SO, FERNANDA W. Y.; KUBOTA, LAURO T.; NOME, RENE A.; MIRANDA, PAULO C. M. L.. TIMPZ: An Exquisite Building Block for Metal/Hydrogen Coordination Polymers. European Journal of Inorganic Chemistry, n. 17, p. 2291-2294, . (14/25770-6)
FORNI, JOSE AUGUSTO; TONETO NOVAES, LUIZ FERNANDO; GALAVERNA, RENAN; PASTRE, JULIO C.. Novel polystyrene-immobilized chiral amino alcohols as heterogeneous ligands for the enantioselective arylation of aldehydes in batch and continuous flow regime. CATALYSIS TODAY, v. 308, n. SI, p. 86-93, . (14/26093-8, 15/08199-6, 14/25770-6, 14/26378-2)
OLIVEIRA, CAIO C.; DUARTE CORREIA, CARLOS ROQUE. Enantioselective Heck-Matsuda Reactions: From Curiosity to a Game-Changing Methodology. CHEMICAL RECORD, . (13/07600-3, 14/25770-6, 18/01669-5)
MOUNSSEF JR, BASSIM; DE ALCANTARA MORAIS, SARA FIGUEIREDO; DE LIMA BATISTA, ANA PAULA; DE LIMA, LUCAS WELINGTON; BRAGA, ATAUALPA A. C.. DFT study of H-2 adsorption at a Cu-SSZ-13 zeolite: a cluster approach. Physical Chemistry Chemical Physics, . (17/11631-2, 15/01491-3, 14/25770-6)
DE OLIVEIRA, MARCELO T.; ALVES, JULIA M. A.; VRECH, NATALIA L.; BRAGA, ATAUALPA A. C.; BARBOZA, CRISTINA A.. A comprehensive benchmark investigation of quantum chemical methods for carbocations. Physical Chemistry Chemical Physics, v. N/A, p. 20-pg., . (13/07375-0, 13/07600-3, 14/25770-6, 15/01491-3)
DUARTE CHORRO, TOMAZ HENRIQUE; SCARPA DE SOUZA, EDSON LEONARDO; KOSTER, OTTO DAOLIO; POLO, ELLEN CHRISTINE; CARMONA, RAFAELA COSTA; MENEZES DA SILVA, VITOR HUGO; BATISTA JUNIOR, JOAO MARCOS; DUARTE CORREIA, CARLOS ROQUE. In Tandem Enantioselective Intramolecular Heck-Matsuda Reactions directly from Anilines. ADVANCED SYNTHESIS & CATALYSIS, v. 365, n. 2, p. 13-pg., . (13/07600-3, 18/16916-8, 19/25657-9, 19/22319-5, 14/25770-6, 18/00271-8, 17/18207-1, 18/02945-6)
BUENO, MARCO A.; MOURA, REBECA G.; FRANCO, MAURICIO; BRAGA, ATAUALPA A. C.; DI VITTA, CLAUDIO; MARZORATI, LILIANA. A new piperazine: Spectroscopic and theoretical conformational studies. Journal of Molecular Structure, v. 1203, . (15/01491-3, 14/25770-6)
CURY, NATHALIA MORENO; CAPITAO, REBECA MONIQUE; BORGES DE ALMEIDA, RENAN DO CANTO; ARTICO, LEONARDO LUIS; CORREA, JULIANA RONCHI; SIMAO DOS SANTOS, ERIC FRANCISCO; YUNES, JOSE ANDRES; DUARTE CORREIA, CARLOS ROQUE. Synthesis and evaluation of 2-carboxy indole derivatives as potent and selective anti-leukemic agents. EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY, v. 181, . (13/07600-3, 17/02400-7, 14/25770-6, 17/03239-5, 17/14737-6, 14/08247-8)
SCARPA DE SOUZA, EDSON LEONARDO; WIETHAN, CARSON; DUARTE CORREIA, CARLOS ROQUE. Iron-Catalyzed Meerwein Carbooxygenation of Electron-Rich Olefins: Studies with Styrenes, Vinyl Pyrrolidinone, and Vinyl Oxazolidinone. ACS OMEGA, v. 4, n. 20, p. 18918-18929, . (18/08627-6, 13/07600-3, 14/25770-6)
SCALON, LUCAS; SZOSTAK, RODRIGO; ARAUJO, FRANCINEIDE L.; ADRIANI, KARLA F.; SILVEIRA, JULIAN F. R., V; OLIVEIRA, WILLIAN X. C.; DA SILVA, JUAREZ L. F.; OLIVEIRA, CAIO C.; NOGUEIRA, ANA FLAVIA. Improving the Stability and Efficiency of Perovskite Solar Cells by a Bidentate Anilinium Salt. JACS AU, v. 2, n. 6, p. 7-pg., . (18/01669-5, 17/11631-2, 20/04406-5, 20/14451-8, 17/12582-5, 19/08257-7, 18/21401-7, 18/11152-0, 14/25770-6)
ALI, AKBAR; KHALID, MUHAMMAD; REHMAN, MUHAMMAD FAYYAZ UR; HAQ, SADIA; ALI, ARIF; TAHIR, MUHAMMAD NAWAZ; ASHFAQ, MUHAMMAD; RASOOL, FAIZ; BRAGA, ATAUALPA ALBERT CARMO. Efficient Synthesis, SC-XRD, and Theoretical Studies of O-Benzenesulfonylated Pyrimidines: Role of Noncovalent Interaction Influence in Their Supramolecular Network. ACS OMEGA, v. 5, n. 25, p. 15115-15128, . (15/01491-3, 14/25770-6)
KHALID, MUHAMMAD; MOMINA; IMRAN, MUHAMMAD; REHMAN, MUHAMMAD FAYYAZ UR; BRAGA, ATAUALPA ALBERT CARMO; AKRAM, MUHAMMAD SAFWAN. Molecular engineering of indenoindene-3-ethylrodanine acceptors with A2-A1-D-A1-A2 architecture for promising fullerene-free organic solar cells. SCIENTIFIC REPORTS, v. 11, n. 1, . (11/07895-8, 15/01491-3, 14/25770-6)
CONCEPCION, ODETTE; ALI, AKBAR; KHALID, MUHAMMAD; DE LA TORRE, ALEXANDER F.; KHAN, MUHAMMAD USMAN; RAZA, ABDUL RAUF; KAMAL, GHULAM MUSTAFA; REHMAN, MUHAMMAD FAYYAZ UR; ALAM, MOHAMMED MUJAHID; IMRAN, MUHAMMAD; et al. Facile Synthesis of Diversely Functionalized Peptoids, Spectroscopic Characterization, and DFT-Based Nonlinear Optical Exploration. ACS OMEGA, v. 6, n. 40, p. 26016-26025, . (15/01491-3, 14/25770-6)
JAWARIA, RIFAT; KHALID, MUHAMMAD; KHAN, JALLAT; KHAN, MUHAMMAD USMAN; CARMO BRAGA, ATAUALPA ALBERT; ZAHOOR, SIDRA; ALAM, MOHAMMED MUJAHID; IMRAN, MUHAMMAD. A facile synthesis and structural elucidation for furfural based chromophores: Prediction of linear and nonlinear optical properties. Journal of Molecular Structure, v. 1249, . (15/01491-3, 14/25770-6)
KHALID, MUHAMMAD; KHAN, MUHAMMAD USMAN; AHMED, SAEED; SHAFIQ, ZAHID; ALAM, MOHAMMED MUJAHID; IMRAN, MUHAMMAD; BRAGA, ATAUALPA ALBERT CARMO; AKRAM, MUHAMMAD SAFWAN. Exploration of promising optical and electronic properties of (non-polymer) small donor molecules for organic solar cells. SCIENTIFIC REPORTS, v. 11, n. 1, . (15/01491-3, 14/25770-6)
GROTHE, RENATA A.; LOBATO, ALNILAN; MOUNSSEF, BASSIM; TASI, NIKOLA; BRAGA, ATAUALPA A. C.; MALDANER, ADRIANO O.; ALDOUS, LEIGH; PAIXAO, THIAGO R. L. C.; GONCALVES, LUIS MOREIRA. Electroanalytical profiling of cocaine samples by means of an electropolymerized molecularly imprinted polymer using benzocaine as the template molecule. ANALYST, v. 146, n. 5, p. 1747-1759, . (19/05569-8, 18/13922-7, 14/25770-6, 15/01491-3, 18/14425-7, 18/08782-1, 19/11214-8)
HERRERA, CHRISTIAN LEONARDO; SANTIAGO, JOAO VICTOR; PASTRE, JULIO CEZAR; CORREIA, CARLOS ROQUE DUARTE. In Tandem Auto-Sustainable Enantioselective Heck-Matsuda Reactions Directly from Anilines. ADVANCED SYNTHESIS & CATALYSIS, v. 364, n. 11, p. 10-pg., . (14/26378-2, 13/07600-3, 14/25770-6)
KATTELA, SHIVASHANKAR; DE LUCCA, EMILIO C.; CORREIA, CARLOS ROQUE D.. Enantioselective Synthesis of Phthalides and Isochromanones via Heck-Matsuda Arylation of Dihydrofurans. CHEMISTRY-A EUROPEAN JOURNAL, v. 24, n. 67, p. 17691-17696, . (14/25770-6, 14/05407-4, 13/07600-3)
KHALID, MUHAMMAD; JAWARIA, RIFAT; KHAN, MUHAMMAD USMAN; BRAGA, ATAUALPA ALBERT CARMO; SHAFIQ, ZAHID; IMRAN, MUHAMMAD; ZAFAR, HAFIZ MUHAMMAD AHMAD; IRFAN, AHMAD. An Efficient Synthesis, Spectroscopic Characterization, and Optical Nonlinearity Response of Novel Salicylaldehyde Thiosemicarbazone Derivatives. ACS OMEGA, v. 6, n. 24, p. 16058-16065, . (15/01491-3, 14/25770-6)
DE OLIVEIRA, JULIANA MANSO; ANGNES, RICARDO ALMIR; KHAN, ISMAT ULLAH; POLO, ELLEN CHRISTINE; HEERDT, GABRIEL; SERVILHA, BRUNO M.; MENEZES DA SILVA, VITOR H.; BRAGA, ATAUALPA A. C.; DUARTE CORREIA, CARLOS ROQUE. Enantioselective, Noncovalent, Substrate-Directable Heck-Matsuda and Oxidative Heck Arylations of Unactivated Five-Membered Carbocyclic Olefins. CHEMISTRY-A EUROPEAN JOURNAL, v. 24, n. 45, p. 11738-11747, . (17/18207-1, 13/00544-0, 14/25770-6, 13/07600-3, 15/01491-3, 16/04963-6, 13/25849-9)
CARMONA, RAFAELA C.; KOSTER, OTTO D.; DUARTE CORREIA, CARLOS ROQUE. Chiral N,NLigands Enabling Palladium-Catalyzed Enantioselective Intramolecular Heck-Matsuda Carbonylation Reactions by Sequential Migratory and CO Insertions. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, v. 57, n. 37, p. 12067-12070, . (14/25770-6, 18/00271-8, 13/07600-3, 13/10183-5)
TARIQ, SOBIA; KHALID, MUHAMMAD; RAZA, ABDUL RAUF; RUBAB, SYEDA LAILA; DE ALCANTARA MORAIS, SARA FIGUEIREDO; KHAN, MUHAMMAD USMAN; TAHIR, MUHAMMAD NAWAZ; CARMO BRAGA, ATAUALPA ALBERT. Experimental and computational investigations of new indole derivatives: A combined spectroscopic, SC-XRD, DFT/TD-DFT and QTAIM analysis. Journal of Molecular Structure, v. 1207, . (14/25770-6, 15/01491-3)
RAZA, ABDUL RAUF; NISAR, BUSHRA; KHALID, MUHAMMAD; GONDAL, HUMAIRA YASMEEN; KHAN, MUHAMMAD USMAN; DE ALCANTARA MORAIS, SARA FIGUEIREDO; TAHIR, MUHAMMAD NAWAZ; BRAGA, ATAUALPA ALBERT CARMO. A facile microwave assisted synthesis and structure elucidation of (3R)-3-alkyl-4,1-benzoxazepine-2,5-diones by crystallographic, spectroscopic and DFT studies. SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, v. 230, . (11/07895-8, 14/25770-6, 15/01491-3)
DE OLIVEIRA, MARCELO T.; ALVES, JULIA M. A.; BRAGA, ATAUALPA A. C.; WILSON, DAVID J. D.; BARBOZA, CRISTINA A.. Do Double-Hybrid Exchange-Correlation Functionals Provide Accurate Chemical Shifts? A Benchmark Assessment for Proton NMR. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, v. 17, n. 11, p. 6876-6885, . (13/07375-0, 14/25770-6, 15/01491-3, 13/07600-3)
VIEIRA, CAMILA G.; ANGNES, RICARDO A.; BRAGA, ATAUALPA A. C.; GUSEVSKAYA, V, ELENA; ROSSI, LIANE M.. Palladium-catalyzed sabinene oxidation with hydrogen peroxide: Smart fragrance production and DFT insights. MOLECULAR CATALYSIS, v. 517, . (15/01491-3, 19/02052-4, 14/25770-6)
KHAN, MUHAMMAD USMAN; KHALID, MUHAMMAD; KHERA, RASHEED AHMAD; AKHTAR, MUHAMMAD NADEEM; ABBAS, AMNA; REHMAN, MUHAMMAD FAYYAZ UR; BRAGA, ATAUALPA ALBERT CARMO; ALAM, MOHAMMED MUJAHID; IMRAN, MUHAMMAD; WANG, YAO; et al. Influence of acceptor tethering on the performance of nonlinear optical properties for pyrene-based materials with A-pi-D-pi-D architecture. ARABIAN JOURNAL OF CHEMISTRY, v. 15, n. 3, . (15/01491-3, 14/25770-6)
DE LIMA BATISTA, ANA PAULA; DE OLIVEIRA-FILHO, ANTONIO G. S.; BRAGA, ATAUALPA A. C.. Unveiling the potential of scandium complexes for methane C-H bond activation: a computational study. NEW JOURNAL OF CHEMISTRY, v. 43, n. 31, p. 12257-12263, . (15/01491-3, 17/11631-2, 15/11714-0, 14/25770-6, 17/18238-4)
GALAVERNA, RENAN; BREITKREITZ, MARCIA C.; PASTRE, JULIO C.. Conversion of D-Fructose to 5-(Hydroxymethyl)furfural: Evaluating Batch and Continuous Flow Conditions by Design of Experiments and In-Line FTIR Monitoring. ACS SUSTAINABLE CHEMISTRY & ENGINEERING, v. 6, n. 3, p. 4220-4230, . (14/25770-6, 16/05636-9, 06/57897-9, 14/26378-2, 13/07607-8)
POLO, ELLEN CHRISTINE; WANG, MARTI FERNANDEZ; ANGNES, RICARDO ALMIR; BRAGA, ATAUALPA A. C.; DUARTE CORREIA, CARLOS ROQUE. Enantioselective Heck Arylation of Acyclic Alkenol Aryl Ethers: Synthetic Applications and DFT Investigation of the Stereoselectivity. ADVANCED SYNTHESIS & CATALYSIS, v. 362, n. 4, . (19/02052-4, 14/25770-6, 13/07600-3, 15/01491-3, 17/21494-2)
KHALID, MUHAMMAD; ULLAH, MALIK AMAN; ADEEL, MUHAMMAD; KHAN, MUHAMMAD USMAN; TAHIR, UHAMMAD NAWAZ; CARMO BRAGA, ATAUALPA ALBERT. Synthesis, crystal structure analysis, spectral IR, UV-Vis, NMR assessments, electronic and nonlinear optical properties of potent quinoline based derivatives: Interplay of experimental and DFT study. JOURNAL OF SAUDI CHEMICAL SOCIETY, v. 23, n. 5, p. 546-560, . (14/25770-6, 15/01491-3)
MENEZES DA SILVA, VITOR H.; MORGON, NELSON H.; CORREIA, CARLOS R. D.; BRAGA, ATAUALPA A. C.. DFT perspective on the selectivity and mechanism of ligand-free Heck reaction involving allylic esters and arenediazonium salts. JOURNAL OF ORGANOMETALLIC CHEMISTRY, v. 896, p. 5-15, . (11/07895-8, 17/18207-1, 14/25770-6, 15/01491-3, 13/04813-6)
DAMIAO, MARIANA C. F. C. B.; GALAVERNA, RENAN; KOZIKOWSKI, ALAN P.; EUBANKS, JAMES; PASTRE, JULIO C.. Telescoped continuous flow generation of a library of highly substituted 3-thio-1,2,4-triazoles. REACTION CHEMISTRY & ENGINEERING, v. 2, n. 6, p. 896-907, . (15/18572-6, 14/25770-6, 14/26378-2, 13/07607-8)
AHMAD, MUHAMMAD SAEED; KHALID, MUHAMMAD; SHAHEEN, MUHAMMAD ASHRAF; TAHIR, MUHAMMAD NAWAZ; KHAN, MUHAMMAD USMAN; BRAGA, ATAUALPA ALBERT CARMO; SHAD, HAZOOR AHMAD. Synthesis and XRD, FT-IR vibrational, UV-vis, and nonlinear optical exploration of novel tetra substituted imidazole derivatives: A synergistic experimental-computational analysis. JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, v. 115, p. 265-276, . (14/25770-6, 15/01491-3)
KHALID, MUHAMMAD; ALI, AKBAR; HAQ, SADIA; TAHIR, MUHAMMAD NAWAZ; IQBAL, JAVED; BRAGA, ATAUALPA A. C.; ASHFAQ, MUHAMMAD; AKHTAR, SAMEE UL HASSAN. O-4-Acetylamino-benzenesulfonylated pyrimidine derivatives: synthesis, SC-XRD, DFT analysis and electronic behaviour investigation. Journal of Molecular Structure, v. 1224, . (14/25770-6, 15/01491-3)
KHAN, MUHAMMAD USMAN; IQBAL, JAVED; KHALID, MUHAMMAD; HUSSAIN, RIAZ; CARMO BRAGA, ATAUALPA ALBERT; HUSSAIN, MUNAWAR; MUHAMMAD, SHABBIR. Designing triazatruxene-based donor materials with promising photovoltaic parameters for organic solar cells. RSC ADVANCES, v. 9, n. 45, p. 26402-26418, . (11/07895-8, 14/25770-6, 15/01491-3)
KHAN, MUHAMMAD USMAN; IBRAHIM, MUHAMMAD; KHALID, MUHAMMAD; CARMO BRAGA, ATAUALPA ALBERT; AHMED, SARFRAZ; SULTAN, AYESHA. Prediction of Second-Order Nonlinear Optical Properties of D--A Compounds Containing Novel Fluorene Derivatives: A Promising Route to Giant Hyperpolarizabilities. JOURNAL OF CLUSTER SCIENCE, v. 30, n. 2, p. 415-430, . (11/07895-8, 14/25770-6, 15/01491-3)
MENEZES DA SILVA, VITOR H.; DE LIMA BATISTA, ANA PAULA; NAVARRO, OSCAR; BRAGA, ATAUALPA A. C.. Theoretical study on selectivity trends in (N-heterocyclic carbene)-Pd catalyzed mizoroki-heck reactions: Exploring density functionals methods and molecular models. Journal of Computational Chemistry, v. 38, n. 28, p. 2371-2377, . (13/04813-6, 15/22203-6, 14/25770-6, 15/01491-3)
LUCCHESE, ANGELICA M.; DI VITTA, CLAUDIO; VILCACHAGUA, JANAINA D.; NAKAGAWA, JULIANA M.; FRANCO, MAURICIO P.; BRAGA, ATAUALPA A. C.; MARZORATI, LILIANA. Conformation of some 2,4,6-trisubstitued pyridinium salts. Journal of Molecular Structure, v. 1149, p. 640-644, . (15/01491-3, 14/25770-6)
SANTOS, CARLA C. F.; PARADELA, LUCIANA S.; NOVAES, LUIZ F. T.; DIAS, SANDRA M. G.; PASTRE, JULIO C.. Design and synthesis of cenocladamide analogues and their evaluation against breast cancer cell lines. MedChemComm, v. 8, n. 4, p. 755-766, . (15/08199-6, 14/25770-6, 14/26378-2, 14/15968-3)
JAWARIA, RIFAT; HUSSAIN, MAZHAR; KHALID, MUHAMMAD; KHAN, MUHAMMAD USMAN; TAHIR, MUHAMMAD NAWAZ; NASEER, MUHAMMAD MOAZZAM; CARMO BRAGA, ATAUALPA ALBERT; SHAFIQ, ZAHID. Synthesis, crystal structure analysis, spectral characterization and nonlinear optical exploration of potent thiosemicarbazones based compounds: A DFT refine experimental study. Inorganica Chimica Acta, v. 486, p. 162-171, . (14/25770-6, 15/01491-3)
MAZHAR, SANA; KHALID, MUHAMMAD; TAHIR, MUHAMMAD NAWAZ; HAROON, MUHAMMAD; AKHTAR, TASHFEEN; KHAN, MUHAMMAD USMAN; JALEEL, FARRUKH; ASLAM, MUHAMMAD. Facile Synthesis, Crystal Growth, Quantum Chemical Studies of Electronic Structure and of the Profoundly Persuasive NLO Organic Crystal: Ethyl 4-[N,N-bis(p-toluenesulfonyl)]- Aminobenzoate. JOURNAL OF THE CHEMICAL SOCIETY OF PAKISTAN, v. 41, n. 1, p. 122-132, . (14/25770-6, 15/01491-3)
NACIUK, FABRICIO F.; CASTRO, JOAQUIM A. M.; SERIKAVA, BRUNO K.; MIRANDA, PAULO C. M. L.. Straightforward Synthesis of Isoellipticine by Palladium-Catalysed Coupling Reactions. CHEMISTRYSELECT, v. 3, n. 2, p. 436-439, . (14/25770-6)
OLIVEIRA, RAFAEL L.; OLIVEIRA, CRISTINE S.; LANDERS, RICHARD; CORREIA, CARLOS R. D.. Pd Nanoparticles Immobilized on Graphene Oxide/Silica Nanocomposite: Efficient and Recyclable Catalysts for Cross-Coupling Reactions. CHEMISTRYSELECT, v. 3, n. 2, p. 535-543, . (14/25770-6, 15/07773-0)
SILVA, ALLAN R.; POLO, ELLEN C.; MARTINS, NELSON C.; CORREIA, CARLOS ROQUE D.. Enantioselective Oxy-Heck-Matsuda Arylations: Expeditious Synthesis of Dihydrobenzofuran Systems and Total Synthesis of the Neolignan (-)-Conocarpan. ADVANCED SYNTHESIS & CATALYSIS, v. 360, n. 2, p. 346-365, . (13/25886-1, 13/17083-6, 13/07600-3, 14/25770-6)
NASEEM, SAIRA; KHALID, MUHAMMAD; TAHIR, MUHAMMAD NAWAZ; HALIM, MOHAMMAD A.; BRAGA, ATAUALPA A. C.; NASEER, MUHAMMAD MOAZZAM; SHAFIQ, ZAHID. Synthesis, structural, DFT studies, docking and antibacterial activity of a xanthene based hydrazone ligand. Journal of Molecular Structure, v. 1143, p. 235-244, . (14/25770-6, 15/01491-3)
NOVAES, LUIZ F. T.; PASTRE, JULIO C.. Formal Total Synthesis of Actinoranone and Asymmetric Synthesis of Labda-7,13-(E)-dien-15-ol. ORGANIC LETTERS, v. 19, n. 12, p. 3163-3166, . (15/08199-6, 14/25770-6, 14/26378-2)
KHAN, MUHAMMAD USMAN; KHALID, MUHAMMAD; SHAFIQ, IQRA; KHERA, RASHEED AHMAD; SHAFIQ, ZAHID; JAWARIA, RIFAT; SHAFIQ, MUHAMMAD; ALAM, MOHAMMED MUJAHID; BRAGA, ATAUALPA ALBERT CARMO; IMRAN, MUHAMMAD; et al. heoretical investigation of nonlinear optical behavior for rod and T-Shaped phenothiazine based D-pi-A organic compounds and their derivative. JOURNAL OF SAUDI CHEMICAL SOCIETY, v. 25, n. 10, . (14/25770-6, 15/01491-3)
DE LIMA BATISTA, ANA PAULA; DE OLIVEIRA-FILHO, ANTONIO G. S.; BRAGA, ATAUALPA A. C.. Probing N-heterocyclic olefin as ancillary ligand in scandium-mediated CO2 to CO conversion. THEORETICAL CHEMISTRY ACCOUNTS, v. 139, n. 3, . (15/01491-3, 17/18238-4, 15/11714-0, 14/25770-6, 17/11631-2)
KHALID, MUHAMMAD; NASEER, SAMRAN; TAHIR, MUHAMMAD SULEMAN; SHAFIQ, IQRA; MUNAWAR, KHURRAM SHAHZAD; MORAIS, SARA FIGUEIREDO DE ALCANTARA; BRAGA, ATAUALPA A. C.. A theoretical approach towards designing of banana shaped non-fullerene chromophores using efficient acceptors moieties: exploration of their NLO response properties. OPTICAL AND QUANTUM ELECTRONICS, v. 55, n. 3, p. 23-pg., . (11/07895-8, 15/01491-3, 14/25770-6)
KHALID, MUHAMMAD; KHAN, MUHAMMAD USMAN; SHAFIQ, IQRA; HUSSAIN, RIAZ; ALI, AKBAR; IMRAN, MUHAMMAD; BRAGA, ATAUALPA A. C.; REHMAN, MUHAMMAD FAYYAZ UR; AKRAM, MUHAMMAD SAFWAN. Structural modulation of pi-conjugated linkers in D-pi-A dyes based on triphenylamine dicyanovinylene framework to explore the NLO properties. ROYAL SOCIETY OPEN SCIENCE, v. 8, n. 8, . (14/25770-6, 15/01491-3)
ALI, AKBAR; KHALID, MUHAMMAD; ASHFAQ, MUHAMMAD; MALIK, ABIDA NASEEM; TAHIR, MUHAMMAD NAWAZ; ASSIRI, MOHAMMED A.; IMRAN, MUHAMMAD; ALCANTARAMORAIS, SARA FIGUEIREDO; BRAGA, ATAUALPA ALBERT CARMO. Preparation, QTAIM and Single-Crystal Exploration of the Pyrimethamine-Based Co-Crystal Salts with Substituted Benzoic Acids. CHEMISTRYSELECT, v. 7, n. 17, p. 13-pg., . (14/25770-6, 15/01491-3, 11/07895-8)
SCALON, LUCAS; BRUNNER, JULIUS; GUAITA, MARIA GABRIELLA DETONE; SZOSTAK, RODRIGO; ALBALADEJO-SIGUAN, MIGUEL; KODALLE, TIM; GUERRERO-LEON, L. ANDRES; SUTTER-FELLA, CAROLIN M.; OLIVEIRA, CAIO C.; VAYNZOF, YANA; et al. Tuning Phase Purity in Chiral 2D Perovskites. ADVANCED OPTICAL MATERIALS, v. N/A, p. 13-pg., . (21/12104-1, 21/01357-6, 18/21401-7, 20/04406-5, 14/25770-6)
DE LIMA, LUCAS W.; DE ALCANTARA MORAIS, SARA FIGUEIREDO; BRAGA, ATAUALPA A. C.. Understanding the reaction mechanism of the CO2 and cyclohexene oxide copolymerization catalyzed by zinc(II) and magnesium(II) catalysts: a DFT approach. Journal of Molecular Modeling, v. 28, n. 10, p. 13-pg., . (14/25770-6, 20/15230-5, 14/50279-4, 15/01491-3)
AHMED, NADEEM; ZAREEN, WAJEEHA; SHAFIQ, ZAHID; MORAIS, SARA FIGUEIREDO DE ALCANTARA; KHALID, MUHAMMAD; BRAGA, ATAUALPA ALBERT CARMO; MUNAWAR, KHURRAM SHAHZAD; YONG, YE. A coumarin based Schiff Base: An effective colorimetric sensor for selective detection of F- ion in real samples and DFT studies. SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, v. 286, p. 13-pg., . (14/25770-6)
GOMES, GUSTAVO R.; MATTIOLI, RENAN R.; PASTRE, JULIO CEZAR. Amino Acid-Based Deep Eutectic Solvents in Biomass Processing- Recent Advances. Journal of the Brazilian Chemical Society, v. 33, n. 8, p. 9-pg., . (14/26378-2, 19/26450-9, 18/09861-2, 14/25770-6, 20/11578-7)
DE SOUZA, EDSON LEONARDO SCARPA; OLIVEIRA, CAIO C.. Selective Radical Transformations with Aryldiazonium Salts. EUROPEAN JOURNAL OF ORGANIC CHEMISTRY, v. 26, n. 12, p. 23-pg., . (18/01669-5, 14/25770-6, 19/25657-9)
CASTRO, JOAQUIM A. M.; SERIKAVA, BRUNO K.; NACIUK, FABRICIO F.; LIGIERO, CAROLINA B. P.; MORGON, NELSON H.; MIRANDA, PAULO C. M. L.. Unique Remote Regiocontrol by an N-Oxide Group in the Synthesis of Isocaulibugulones A, B, C, and D. CHEMISTRYSELECT, v. 8, n. 17, p. 7-pg., . (16/10498-4, 14/25770-6)
FORNI, JOSE AUGUSTO; TONETO NOVAES, LUIZ FERNANDO; GALAVERNA, RENAN; PASTRE, JULIO C.. Novel polystyrene-immobilized chiral amino alcohols as heterogeneous ligands for the enantioselective arylation of aldehydes in batch and continuous flow regime. CATALYSIS TODAY, v. 308, p. 8-pg., . (15/08199-6, 14/26378-2, 14/25770-6, 14/26093-8)
MOUNSSEF JR, BASSIM; DE ALCANTARA MORAIS, SARA FIGUEIREDO; DE LIMA BATISTA, ANA PAULA; DE LIMA, LUCAS WELINGTON; BRAGA, ATAUALPA A. C.. DFT study of H-2 adsorption at a Cu-SSZ-13 zeolite: a cluster approach. Physical Chemistry Chemical Physics, v. 23, n. 16, p. 11-pg., . (14/25770-6, 17/11631-2, 15/01491-3)
DE OLIVEIRA, MARCELO T.; ALVES, JULIA M. A.; MORAIS, SARA F. DE A.; BRAGA, ATAUALPA A. C.. Prediction of N-15 NMR chemical shifts for nitrogenated aromatic compounds. ARKIVOC, v. N/A, p. 19-pg., . (14/25770-6, 13/07375-0, 13/07600-3, 15/01491-3)
LIGIERO, CAROLINA B. P.; OLIVEIRA, THIAGO V.; FONTES, CHARBEL C. F.; BARRAGAN, JOSE T. C.; SO, FERNANDA W. Y.; KUBOTA, LAURO T.; NOME, RENE A.; MIRANDA, PAULO C. M. L.. TIMPZ: An Exquisite Building Block for Metal/Hydrogen Coordination Polymers. European Journal of Inorganic Chemistry, v. N/A, n. 17, p. 4-pg., . (14/25770-6)
SCARPA DE SOUZA, EDSON LEONARDO; DUARTE CHORRO, TOMAZ HENRIQUE; DUARTE CORREIA, CARLOS ROQUE. Thermal analysis of arenediazonium tetrafluoroborate salts: Stability and hazardous evaluation. PROCESS SAFETY AND ENVIRONMENTAL PROTECTION, v. 177, p. 13-pg., . (13/07600-3, 14/25770-6, 19/25657-9, 21/14298-8)
SHAFIQ, IQRA; KHALID, MUHAMMAD; MUNEER, MALAIKA; ASGHAR, MUHAMMAD ADNAN; BABY, RABIA; AHMED, SARFRAZ; AHAMAD, TANSIR; MORAIS, SARA FIGUEIREDO DE ALCANTARA; BRAGA, ATAUALPA A. C.. The impact of structural modifications into benzodithiophene compounds on electronic and optical properties for organic solar cells. Materials Chemistry and Physics, v. 308, p. 13-pg., . (14/25770-6, 15/01491-3)
KHALID, MUHAMMAD; SAEED, ZUBARIA; SHAFIQ, IQRA; ASGHAR, MUHAMMAD ADNAN; BRAGA, ATAUALPA ALBERT CARMO; ALSHEHRI, SAAD M.; AKRAM, MUHAMMAD SAFWAN; OJHA, SUVASH CHANDRA. Designing strategies towards non-fullerene DTCR1 based compounds for the exploration of non-linear optical behavior. JOURNAL OF SAUDI CHEMICAL SOCIETY, v. 27, n. 4, p. 16-pg., . (14/25770-6, 15/01491-3)
GUSTAVO R. GOMES; RENAN R. MATTIOLI; JULIO CEZAR PASTRE. Amino Acid-Based Deep Eutectic Solvents in Biomass Processing - Recent Advances. Journal of the Brazilian Chemical Society, v. 33, n. 8, p. 815-823, . (18/09861-2, 19/26450-9, 14/25770-6, 14/26378-2, 20/11578-7)
DE OLIVEIRA, MARCELO T.; ALVES, JULIA M. A.; MORAIS, SARA F. DE A.; BRAGA, ATAUALPA A. C.. Prediction of N-15 NMR chemical shifts for nitrogenated aromatic compounds. ARKIVOC, n. 2, p. 113+, . (15/01491-3, 13/07375-0, 13/07600-3, 14/25770-6)
DE SOUZA, JULIANA M.; GALAVERNA, RENAN; DE SOUZA, ALINE A. N.; BROCKSOM, TIMOTHY J.; PASTRE, JULIO C.; DE SOUZA, RODRIGO O. M. A.; DE OLIVEIRA, KLEBER T.. Impact of continuous flow chemistry in the synthesis of natural products and active pharmaceutical ingredients. Anais da Academia Brasileira de Ciências, v. 90, n. 2, p. 1131-1174, . (11/13993-2, 13/07276-1, 14/25770-6, 14/26378-2)
PASHA, ANAM RUBBAB; KHALID, MUHAMMAD; SHAFIQ, ZAHID; KHAN, MUHAMMAD USMAN; NASEER, MUHAMMAD MOAZZAM; TAHIR, MUHAMMAD NAWAZ; HUSSAIN, RIAZ; BRAGA, ATAUALPA ALBERT CARMO; JAWARIA, RIFAT. A comprehensive study of structural, non-covalent interactions and electronic insights into N-aryl substituted thiosemicarbazones via SC-XRD and first-principles DFT approach. Journal of Molecular Structure, v. 1230, . (15/01491-3, 14/25770-6)
RAFIQ, MUHAMMAD; KHALID, MUHAMMAD; TAHIR, MUHAMMAD NAWAZ; AHMAD, MUHAMMAD UMAIR; KHAN, MUHAMMAD USMAN; NASEER, MUHAMMAD MOAZZAM; CARMO BRAGA, ATAUALPA ALBERT; MUHAMMAD, SHABBIR; SHAFIQ, ZAHID. Synthesis, XRD, spectral (IR, UV-Vis, NMR) characterization and quantum chemical exploration of benzoimidazole-based hydrazones: A synergistic experimental-computational analysis. Applied Organometallic Chemistry, v. 33, n. 11, . (11/07895-8, 14/25770-6, 15/01491-3)
DO ESPIRITO SANTO, RAFAEL DIAS; CAPITAO, REBECA MONIQUE; BARBOSA, PATRICIA SANTOS; SIMAO DOS SANTOS, ERIC FRANCISCO; DUARTE CORREIA, CARLOS ROQUE. The Chemistry and Biological Applications of 3H-Pyrrolo[2,3-c]quinolines and Marinoquinolines. ASIAN JOURNAL OF ORGANIC CHEMISTRY, . (18/03143-0, 13/07600-3, 17/11316-0, 14/25770-6)
DO ESPIRITO SANTO, RAFAEL DIAS; CAPITAO, REBECA MONIQUE; BARBOSA, PATRICIA SANTOS; SIMAO DOS SANTOS, ERIC FRANCISCO; DUARTE CORREIA, CARLOS ROQUE. The Chemistry and Biological Applications of 3H-Pyrrolo[2,3-c]quinolines and Marinoquinolines. ASIAN JOURNAL OF ORGANIC CHEMISTRY, v. 10, n. 8, p. 1938-1957, . (14/25770-6, 17/11316-0, 13/07600-3, 18/03143-0)
BASRI, RABIA; KHALID, MUHAMMAD; SHAFIQ, ZAHID; TAHIR, MUHAMMAD SULEMAN; KHAN, MUHAMMAD USMAN; TAHIR, MUHAMMAD NAWAZ; NASEER, MUHAMMAD MOAZZAM; CARMO BRAGA, ATAUALPA ALBERT. Exploration of Chromone-Based Thiosemicarbazone Derivatives: SC-XRD/DFT, Spectral (IR, UV-Vis) Characterization, and Quantum Chemical Analysis. ACS OMEGA, v. 5, n. 46, p. 30176-30188, . (11/07895-8, 14/25770-6, 15/01491-3)
OLIVEIRA, CAIO C.; CORREIA, CARLOS ROQUE D.. The palladium-catalyzed Heck arylation of olefins with arenediazonium salts as a sustainable strategy in organic synthesis. CURRENT OPINION IN GREEN AND SUSTAINABLE CHEMISTRY, v. 26, . (14/25770-6, 13/07600-3, 18/01669-5)
ANGNES, RICARDO A.; POTNIS, CHINMAY; LIANG, SHENGZONG; CORREIA, CARLOS ROQUE D.; HAMMOND, GERALD B.. Photoredox-Catalyzed Synthesis of Alkylaryldiazenes: Formal Deformylative C-N Bond Formation with Alkyl Radicals. Journal of Organic Chemistry, v. 85, n. 6, p. 4153-4164, . (17/01779-2, 13/25849-9, 14/25770-6)
GOMES, GUSTAVO RODRIGUES; PASTRE, JULIO CEZAR. Microwave-assisted HMF production from water-soluble sugars using betaine-based natural deep eutectic solvents (NADES). SUSTAINABLE ENERGY & FUELS, v. 4, n. 4, p. 1891-1898, . (18/09861-2, 14/25770-6, 14/26378-2)
SOARES-PAULINO, ANTONIO A.; GIROLDO, LILIAN; PRADIE, NORIBERTO A.; REIS, JOEL S.; BACK, DAVI F.; BRAGA, ATAUALPA A. C.; STEFANI, HELIO A.; LODEIRO, CARLOS; DOS SANTOS, ALCINDO A.. Nanomolar Detection of Palladium (II) through a Novel Seleno-Rhodamine-based fluorescent and colorimetric chemosensor. DYES AND PIGMENTS, v. 179, . (15/01491-3, 14/25770-6, 16/09579-0)
COUTO, ROSA A. S.; MOUNSSEF JR, BASSIM; CARVALHO, FELIX; RODRIGUES, CECILIA M. P.; BRAGA, ATAUALPA A. C.; ALDOUS, LEIGH; GONCALVES, LUIS MOREIRA; QUINAZ, M. BEATRIZ. Methylone screening with electropolymerized molecularly imprinted polymer on screen-printed electrodes. SENSORS AND ACTUATORS B-CHEMICAL, v. 316, . (15/01491-3, 14/25770-6, 18/14425-7, 19/05569-8)
GOMES, GUSTAVO R.; SCOPEL, EUPIDIO; ROCHA, NICOLA L.; BREITKREITZ, MARCIA C.; CORMANICH, RODRIGO A.; REZENDE, CAMILA A.; PASTRE, JULIO C.. Direct Ethyl Levulinate Production from Raw Lignocellulosic Biomass Mediated by a Novel Taurine-Based Imidazolium Ionic Liquid. ACS SUSTAINABLE CHEMISTRY & ENGINEERING, v. N/A, p. 13-pg., . (18/23769-1, 18/09861-2, 14/26378-2, 18/03910-1, 21/06661-5, 19/19360-3, 14/25770-6, 20/11578-7)
GALAVERNA, RENAN; MCBRIDE, TOM; PASTRE, JULIO C.; BROWNE, DUNCAN L.. Exploring the generation and use of acylketenes with continuous flow processes. REACTION CHEMISTRY & ENGINEERING, v. 4, n. 9, p. 1559-1564, . (14/25770-6, 14/26378-2)
COUTO, ROSA A. S.; COSTA, SEFORA S.; MOUNSSEF JR, BASSIM; PACHECO, JOAO G.; FERNANDES, EDUARDA; CARVALHO, FELIX; RODRIGUES, CECILIA M. P.; DELERUE-MATOS, CRISTINA; BRAGA, ATAUALPA A. C.; GONCALVES, LUIS MOREIRA; et al. Electrochemical sensing of ecstasy with electropolymerized molecularly imprinted poly(o-phenylenediamine) polymer on the surface of disposable screen-printed carbon electrodes. SENSORS AND ACTUATORS B-CHEMICAL, v. 290, p. 378-386, . (18/14425-7, 14/25770-6, 15/01491-3)
ARSHAD, MUHAMMAD NADEEM; AL-DIES, AL-ANOOD M.; ASIRI, ABDULLAH M.; KHALID, MUHAMMAD; BIRINJI, ABDULHADI SALIH; AL-AMRY, KHALID A.; BRAGA, ATAUALPA A. C.. Synthesis, crystal structures, spectroscopic and nonlinear optical properties of chalcone derivatives: A combined experimental and theoretical study. Journal of Molecular Structure, v. 1141, p. 142-156, . (14/25770-6, 15/01491-3)
DOMINGOS, IVANNA GISELE ROSENDA; BATISTA, ANA PAULA DE LIMA; BRAGA, ATAUALPA A. C.. Computational study of the boraformylation of allenes catalyzed by copper complexes. COMPUTATIONAL AND THEORETICAL CHEMISTRY, v. 1208, . (17/18238-4, 14/25770-6, 15/01491-3)
SHAHID, MUHAMMAD; SALIM, MUHAMMAD; KHALID, MUHAMMAD; TAHIR, MUHAMMAD NAWAZ; KHAN, MUHAMMAD USMAN; CARMO BRAGA, ATAUALPA ALBERT. Synthetic, XRD, non-covalent interactions and solvent dependent nonlinear optical studies of Sulfadiazine-Ortho-Vanillin Schiff base: (E)-4-((2-hydroxy-3-methoxy-benzylidene) amino)-N-(pyrimidin-2-yl)benzene-sulfonamide. Journal of Molecular Structure, v. 1161, p. 66-75, . (14/25770-6, 15/01491-3)
ALONSO, ISABELLA G.; YAMANE, LAIS T.; DE FREITAS-BLANCO, VERONICA S.; NOVAES, LUIZ F. T.; FRANZ-MONTAN, MICHELLE; DE PAULA, ENEIDA; RODRIGUES, MARILI V. N.; RODRIGUES, RODNEY A. F.; PASTRE, JULIO C.. A new approach for the total synthesis of spilanthol and analogue with improved anesthetic activity. Tetrahedron, v. 74, n. 38, p. 5192-5199, . (15/08199-6, 14/06461-2, 14/25770-6, 14/16186-9, 14/26378-2)
ANGNES, RICARDO A.; THOMPSON, LEE M.; MASHUTA, MARK S.; CORREIA, CARLOS R. D.; HAMMOND, GERALD B.. Non-Covalent Substrate Directed Enantioselective Heck Desymmetrization of cis-Cyclohex-4-ene-1,2-diol: Synthesis of all cis Chiral 5-Aryl-cyclohex-3-ene-1,2-diols and Mechanistic Investigation. ADVANCED SYNTHESIS & CATALYSIS, v. 360, n. 19, p. 3760-3767, . (17/01779-2, 13/25849-9, 14/25770-6)
KHAN, ILHAM; KHALID, MUHAMMAD; ADEEL, MUHAMMAD; NIAZ, SHAH IRUM; SHAFIQ, IQRA; MUHAMMAD, SHABBIR; CARMO BRAGA, ATAUALPA ALBERT. alladium-catalyzed synthesis of 5-(arylated) pyrimidines, their characterization, electronic communication, and non-linear optical evaluation. Journal of Molecular Structure, v. 1237, . (14/25770-6, 15/01491-3)
KHALID, MUHAMMAD; ALI, AKBAR; DIN, ZIA UD; TAHIR, MUHAMMAD NAWAZ; DE ALCANTARA MORAIS, SARA FIGUEIREDO; CARMO BRAGA, ATAUALPA ALBERT; AKHTAR, MUHAMMAD NADEEM; IMRAN, MUHAMMAD; RODRIGUES-FILHO, EDSON. beta-Hydroxy Carbonyl compounds via aldol reaction: Single crystal investigation and quantum chemical exploration for the unveiling of supramolecular behavior. Journal of Molecular Structure, v. 1241, . (15/01491-3, 11/07895-8, 14/25770-6)
MENEZES DA SILVA, VITOR H.; OLIVEIRA, CAIO C.; CORREIA, CARLOS ROQUE D.; BRAGA, ATAUALPA A. C.. Heck arylation of acyclic olefins employing arenediazonium salts and chiral N,N ligands: new mechanistic insights from quantum-chemical calculations. THEORETICAL CHEMISTRY ACCOUNTS, v. 139, n. 4, . (15/01491-3, 17/18207-1, 14/25770-6)
KATTELA, SHIVASHANKAR; HEERDT, GABRIEL; CORREIA, CARLOS R. D.. Non-Covalent Carbonyl-Directed Heck-Matsuda Desymmetrizations: Synthesis of Cyclopentene-Fused Spirooxindoles, Spirolactones, and Spirolactams. ADVANCED SYNTHESIS & CATALYSIS, v. 359, n. 2, p. 260-267, . (14/25770-6, 14/05407-4, 13/07600-3)
SIVO, ALESSANDRA; GALAVERNA, RENAN DE SOUZA; GOMES, GUSTAVO RODRIGUES; PASTRE, JULIO CEZAR; VILE, GIANVITO. From circular synthesis to material manufacturing: advances, challenges, and future steps for using flow chemistry in novel application area. REACTION CHEMISTRY & ENGINEERING, v. 6, n. 5, p. 756-786, . (14/25770-6, 14/26378-2, 18/09861-2)
KHALID, MUHAMMAD; KHAN, MUHAMMAD USMAN; HUSSAIN, RIAZ; IRSHAD, SHABANA; ALI, BAKHAT; BRAGA, ATAUALPA ALBERT CARMO; IMRAN, MUHAMMAD; HUSSAIN, AMJAD. Exploration of second and third order nonlinear optical properties for theoretical framework of organic D-pi-D-pi-A type compounds. OPTICAL AND QUANTUM ELECTRONICS, v. 53, n. 10, . (15/01491-3, 11/07895-8, 14/25770-6)
COUTO, ROSA A. S.; COELHO, CONSTANTINO; MOUNSSEF, JR., BASSIM; MORAIS, SARA F. DE A.; LIMA, CAMILA D.; DOS SANTOS, WALLANS T. P.; CARVALHO, FELIX; RODRIGUES, CECILIA M. P.; BRAGA, ATAUALPA A. C.; GONCALVES, LUIS MOREIRA; et al. 3,4-Methylenedioxypyrovalerone (MDPV) Sensing Based on Electropolymerized Molecularly Imprinted Polymers on Silver Nanoparticles and Carboxylated Multi-Walled Carbon Nanotubes. NANOMATERIALS, v. 11, n. 2, . (18/14425-7, 15/01491-3, 14/25770-6)
TARIQ, SOBIA; RAZA, ABDUL RAUF; KHALID, MUHAMMAD; RUBAB, SYEDA LAILA; KHAN, MUHAMMAD USMAN; ALI, AKBAR; TAHIR, MUHAMMAD NAWAZ; BRAGA, ATAUALPA ALBERT CARMO. Synthesis and structural analysis of novel indole derivatives by XRD, spectroscopic and DFT studies. Journal of Molecular Structure, v. 1203, . (11/07895-8, 14/25770-6, 15/01491-3)
DE OLIVEIRA, VALDEIR C.; DE OLIVEIRA, JULIANA M.; MENEZES DA SILVA, VITOR H.; KHAN, ISMAT U.; CORREIA, CARLOS ROQUE D.. Enantioselective Heck-Matsuda Reactions of Spirocyclopentenyl Hydantoins Directed by Non-Covalent Interactions: Total Synthesis of the (S,S)-VPC01091. ADVANCED SYNTHESIS & CATALYSIS, v. 362, n. 16, . (13/07600-3, 14/25770-6, 17/18207-1, 15/01491-3)
ASHRAF, ABIDA; KHALID, MUHAMMAD; TAHIR, MUHAMMAD NAWAZ; YAQUB, MUHAMMAD; NASEER, MUHAMMAD MOAZZAM; KAMAL, GHULAM MUSTAFA; SAIFULLAH, BULLO; BRAGA, ATAUALPA ALBERT CARMO; SHAFIQ, ZAHID; RAUF, WAQAR. A facile and concise route to (hydroxybenzoyl)pyrido[2,3-d]pyrimidine heterocycle derivatives: synthesis, and structural, spectral and computational exploration. RSC ADVANCES, v. 9, n. 59, p. 34567-34580, . (11/07895-8, 14/25770-6, 15/01491-3)
BRAGA, INGREDY BASTOS; ANGNES, RICARDO ALMIR; DE LUCCA JUNIOR, EMILIO CARLOS; CARMO BRAGA, ATAUALPA ALBERT; DUARTE CORREIA, CARLOS ROQUE. Enantioselective Synthesis of alpha,beta-Unsaturated Aryl Lactams by Heck-Matsuda and Heck-Mizoroki Arylations of Enelactams. EUROPEAN JOURNAL OF ORGANIC CHEMISTRY, v. 2022, n. 39, p. 7-pg., . (14/25770-6, 19/02052-4, 13/07600-3, 15/01491-3)
DAMIAO, MARIANA C. F. C. B.; MARCON, HENRIQUE M.; PASTRE, JULIO CEZAR. Continuous flow synthesis of the URAT1 inhibitor lesinurad. REACTION CHEMISTRY & ENGINEERING, v. 5, n. 5, p. 865-872, . (14/25770-6, 14/26378-2, 15/18572-6, 13/07607-8, 18/25233-1)
CAMPOS AGUIAR, ANNA CAROLINE; PANCIERA, MICHELE; SIMAO DOS SANTOS, ERIC FRANCISCO; SINGH, MANEESH KUMAR; GARCIA, MARIANA LOPES; DE SOUZA, GUILHERME EDUARDO; NAKABASHI, MYNA; COSTA, JOSE LUIZ; GARCIA, CELIA R. S.; OLIVA, GLAUCIUS; et al. Discovery of Marinoquinolines as Potent and Fast-Acting Plasmodium falciparum Inhibitors with in Vivo Activity. Journal of Medicinal Chemistry, v. 61, n. 13, p. 5547-5568, . (11/51295-5, 14/25770-6, 15/18192-9, 13/25613-5, 13/07600-3)
GALAVERNA, RENAN; RIBESSI, RAFAEL L.; ROHWEDDER, JARBAS J. R.; PASTRE, JULIO C.. Coupling Continuous Flow Microreactors to MicroNIR Spectroscopy: Ultracompact Device for Facile In-Line Reaction Monitoring. ORGANIC PROCESS RESEARCH & DEVELOPMENT, v. 22, n. 7, p. 780-788, . (14/50951-4, 14/26378-2, 14/25770-6, 13/07607-8)
DE AZAMBUJA, FRANCISCO; CARMONA, RAFAELA C.; CHORRO, TOMAZ H. D.; HEERDT, GABRIEL; CORREIA, CARLOS ROQUE D.. Noncovalent Substrate-Directed Enantioselective Heck Reactions: Synthesis of S- and P-Stereogenic Heterocycles. CHEMISTRY-A EUROPEAN JOURNAL, v. 22, n. 32, p. 11205-11209, . (13/10183-5, 14/25770-6, 14/26055-9, 13/07600-3)
DA SILVA, MARIA ROSANA E.; AUVRAY, THOMAS; LARAMEE-MILETTE, BAPTISTE; FRANCO, MAURICIO P.; BRAGA, ATAUALPA A. C.; TOMA, HENRIQUE E.; HANAN, GARRY S.. Unusual Photooxidation of S-Bonded Mercaptopyridine in a Mixed Ligand Ruthenium(II) Complex with Terpyridine and Bipyridine Ligands. Inorganic Chemistry, v. 57, n. 9, p. 4898-4905, . (13/24725-4, 14/25770-6, 15/01491-3)
NOVAES, LUIZ F. T.; GONCALVES, KALIANDRA DE ALMEIDA; TRIVELLA, DANIELA B. B.; PASTRE, JULIO C.. Formal Total Synthesis of Actinoranone: Synthesis Approaches and Cytotoxic Studies. Journal of Organic Chemistry, v. 83, n. 9, p. 5160-5176, . (15/08199-6, 14/25770-6, 14/26378-2)
SUMRRA, SAJJAD HUSSAIN; ATIF, AFTAB HUSSAIN; ZAFAR, MUHAMMAD NAVEED; KHALID, MUHAMMAD; TAHIR, MUHAMMAD NAWAZ; NAZAR, MUHAMMAD FAIZAN; NADEEM, MUHAMMAD ARIF; BRAGA, ATAUALPA A. C.. Synthesis, crystal structure, spectral and DFT studies of potent isatin derived metal complexes. Journal of Molecular Structure, v. 1166, p. 110-120, . (14/25770-6, 15/01491-3)
KHAN, ISMAT ULLAH; KATTELA, SHIVASHANKAR; HASSAN, ABBAS; CORREIA, CARLOS ROQUE DUARTE. Enantioselective total synthesis of the highly selective sphingosine-1-receptor VPC01091 by the Heck desymmetrization of a non-activated cyclopentene-fused spiro-pyrrolidinone. ORGANIC & BIOMOLECULAR CHEMISTRY, v. 14, n. 40, p. 9476-9480, . (14/05407-4, 14/25770-6, 13/07600-3)
HO, NGA KIM T.; NEUMANN, BEATE; STAMMLER, HANS-GEORG; MENEZES DA SILVA, VITOR H.; WATANABE, DANIEL G.; BRAGA, ATAUALPA A. C.; GHADWAL, RAJENDRA S.. Nickel-catalysed direct C2-arylation of N-heterocyclic carbenes. DALTON TRANSACTIONS, v. 46, n. 36, p. 12027-12031, . (14/25770-6, 15/01491-3)
LUIZ F. T. NOVAES; JULIO C. PASTRE. AVANÇOS RECENTES NA HIDROAMINAÇÃO DE COMPOSTOS INSATURADOS. Química Nova, v. 40, n. 8, p. 932-945, . (14/25770-6, 15/08199-6, 14/26378-2)
GALAVERNA, RENAN; FERNANDES, LUCAS P.; BROWNE, DUNCAN L.; PASTRE, JULIO C.. Continuous flow processing as a tool for the generation of terpene-derived monomer libraries. REACTION CHEMISTRY & ENGINEERING, v. 4, n. 2, p. 362-367, . (14/25770-6, 14/26378-2)
CHEN, MING-TSZ; HSIEH, BING-YAN; LIU, YI-HUNG; WU, KUO-HUI; LUSSARI, NATALIA; BRAGA, ATAUALPA A. C.. N,N '-bridged binuclear NHC palladium complexes: A combined experimental catalytic and computational study for the Suzuki reaction. APPLIED ORGANOMETALLIC CHEMISTRY, v. 34, n. 10, p. 16-pg., . (14/25770-6, 15/01491-3)
LUSSARI, NATALIA; KHAN, AJMIR; PILLI, RONALDO A.; DOS SANTOS, ALCINDO A.; SILVA, LUIZ F., JR.; BRAGA, ATAUALPA A. C.. A DFT study on the formation of heterocycles via iodine(iii)-promoted ring expansion reactions. NEW JOURNAL OF CHEMISTRY, v. 46, n. 43, p. 11-pg., . (19/13104-5, 14/25770-6, 15/01491-3)
ISLAM, MUHAMMAD; SHAFIQ, ZAHID; MABOOD, FAZAL; SHAH, HAKIKULLA H.; SINGH, VANDITA; KHALID, MUHAMMAD; DE ALCANTARA MORAIS, SARA FIGUEIREDO; CARMO BRAGA, ATAUALPA ALBERT; KHAN, MUHAMMAD USMAN; HUSSAIN, JAVID; et al. 2-Nitro- and 4-fluorocinnamaldehyde based receptors as naked-eye chemosensors to potential molecular keypad lock. SCIENTIFIC REPORTS, v. 11, n. 1, . (11/07895-8, 15/01491-3, 14/25770-6)
GOMES, GUSTAVO RODRIGUES; BREITKREITZ, MARCIA CRISTINA; PASTRE, JULIO CEZAR. Ash Influence on the Ethyl Levulinate Production from Sugarcane Molasses Mediated by Taurine Hydrogen Sulfate. ACS SUSTAINABLE CHEMISTRY & ENGINEERING, v. 9, n. 40, p. 13438-13449, . (14/25770-6, 20/11578-7, 18/09861-2, 14/26378-2)
HAROON, MUHAMMAD; AKHTAR, TASHFEEN; KHALID, MUHAMMAD; MEHMOOD, HASNAIN; BRAGA, ATAUALPA A. C.; ALHOKBANY, NORAH; AHMED, SARFRAZ. Experimental and Quantum Chemical Studies of Hydrazone-based Organic Chromophores: Synthesis, Spectroscopic and Nonlinear Optical Properties. CHEMISTRYSELECT, v. 8, n. 28, p. 12-pg., . (14/25770-6, 15/01491-3)
KHALID, MUHAMMAD; SHAFIQ, IQRA; OJHA, SUVASH CHANDRA; BRAGA, ATAUALPA A. C.; AHAMAD, TANSIR; ARSHAD, MUHAMMAD. Structural modeling of 1,4 azaborine-based chromophores for organic solar cells using bracing units with benzothiophene-incorporated acceptors for exploration of photovoltaic behavior. JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY, v. 445, p. 17-pg., . (14/25770-6, 15/01491-3)
SHAFIQ, IQRA; ISHAQUE, UME HABIBA; KHALID, MUHAMMAD; BRAGA, ATAUALPA ALBERT CARMO; ASGHAR, MUHAMMAD ADNAN; ALSHEHRI, SAAD M.; AHMED, SARFRAZ; OJHA, SUVASH CHANDRA. A theoretical approach for exploration of non-linear optical amplification of fused azacycle donor based thiophene polymer functionalized chromophores. JOURNAL OF SAUDI CHEMICAL SOCIETY, v. 27, n. 5, p. 16-pg., . (14/25770-6, 15/01491-3)
WIETHAN, CARSON; BRAGA, INGREDY B.; MENEZES DA SILVA, VITOR H.; BATISTA JR, JOAO M.; CORREIA, CARLOS ROQUE D.. Enantioselective Synthesis of Isoindolones via Palladium - Catalyzed Intramolecular Heck-Mizoroki Reactions of Endocyclic Enamides Using N,N-Ligands. CHEMCATCHEM, v. N/A, p. 7-pg., . (13/07600-3, 19/22319-5, 17/18207-1, 18/08627-6, 14/25770-6)
GALAVERNA, RENAN S.; FERNANDES, LUCAS P.; DA SILVA, VITOR H. MENEZES; DE SIERVO, ABNER; PASTRE, JULIO C.. Humins-Like Solid Support for Palladium Immobilization: Highly Efficient and Recyclable Catalyst for Cross-Coupling Reactions. EUROPEAN JOURNAL OF ORGANIC CHEMISTRY, v. 2022, n. 24, p. 11-pg., . (14/26378-2, 14/25770-6, 20/11578-7)
PASHA, ANAM RUBBAB; KHALID, MUHAMMAD; SHAFIQ, ZAHID; KHAN, MUHAMMAD USMAN; NASEER, MUHAMMAD MOAZZAM; TAHIR, MUHAMMAD NAWAZ; HUSSAIN, RIAZ; BRAGA, ATAUALPA ALBERT CARMO; JAWARIA, RIFAT. A comprehensive study of structural, non-covalent interactions and electronic insights into N-aryl substituted thiosemicarbazones via SC-XRD and first-principles DFT approach. Journal of Molecular Structure, v. 1230, p. 11-pg., . (14/25770-6, 15/01491-3)
SHAFIQ, IQRA; KHALID, MUHAMMAD; ASGHAR, MUHAMMAD ADNAN; BABY, RABIA; BRAGA, ATAUALPA A. C.; ALSHEHRI, SAAD M.; AHMED, SARFRAZ. Influence of azacycle donor moieties on the photovoltaic properties of benzo[c][1,2,5]thiadiazole based organic systems: a DFT study. SCIENTIFIC REPORTS, v. 13, n. 1, p. 12-pg., . (14/25770-6, 15/01491-3)
ABID, SABA; KHALID, MUHAMMAD; SAGIR, MUHAMMAD; IMRAN, MUHAMMAD; BRAGA, ATAUALPA A. C.; OJHA, SUVASH CHANDRA. Exploration of nonlinear optical enhancement in acceptor-π-donor indacenodithiophene based derivatives via structural variations: a DFT approach. RSC ADVANCES, v. 13, n. 40, p. 13-pg., . (14/25770-6, 15/01491-3)
MEHMOOD, HASNAIN; AKHTAR, TASHFEEN; HAROON, MUHAMMAD; KHALID, MUHAMMAD; BRAGA, ATAUALPA A. C.; WOODWARD, SIMON; ALSHEHRI, SAAD M.; ASGHAR, MUHAMMAD ADNAN. Spectroscopic characterization and quantum-chemical analysis of hydrazinyl thiazol-4(5H)-one functionalized materials to predict their key electronic and non-linear optical behavior. Journal of Molecular Structure, v. 1288, p. 13-pg., . (14/25770-6, 15/01491-3)
DE SOUZA, JULIANA M.; GALAVERNA, RENAN; DE SOUZA, ALINE A. N.; BROCKSOM, TIMOTHY J.; PASTRE, JULIO C.; DE SOUZA, RODRIGO O. M. A.; DE OLIVEIRA, KLEBER T.. Impact of continuous flow chemistry in the synthesis of natural products and active pharmaceutical ingredients. Anais da Academia Brasileira de Ciências, v. 90, p. 44-pg., . (14/25770-6, 14/26378-2, 13/07276-1, 11/13993-2)
MARCON, HENRIQUE MAGRI; PASTRE, JULIO CEZAR. Continuous flow Meerwein-Ponndorf-Verley reduction of HMF and furfural using basic zirconium carbonate. RSC ADVANCES, v. 12, n. 13, p. 10-pg., . (14/26378-2, 18/25233-1, 14/25770-6, 20/11578-7)
OLIVEIRA, CAIO C.; DUARTE CORREIA, CARLOS ROQUE. Enantioselective Heck-Matsuda Reactions: From Curiosity to a Game-Changing Methodology. CHEMICAL RECORD, v. 21, n. 10, SI, p. 2688-2701, . (18/01669-5, 13/07600-3, 14/25770-6)
HUSSAIN, SHAHID; ADEEL, MUHAMMAD; KHALID, MUHAMMAD; AIMAN, UME; VILLINGER, ALEXANDER; BRAGA, ATAUALPA A. C.; ALSHEHRI, SAAD M.; ASGHAR, MUHAMMAD ADNAN. Efficient synthesis of nicotinaldehyde-based crystalline organic derivatives: Comparative analysis between experimental and DFT study. Journal of Molecular Structure, v. 1290, p. 12-pg., . (14/25770-6, 15/01491-3)
GOMES, GUSTAVO R.; SCOPEL, EUPIDIO; BREITKREITZ, MARCIA C.; REZENDE, CAMILA A.; PASTRE, JULIO C.. Valorization of sugarcane bagasse C5-fraction by furfural production mediated by renewable glycine-based ionic liquid. INDUSTRIAL CROPS AND PRODUCTS, v. 191, p. 11-pg., . (18/09861-2, 18/23769-1, 14/26378-2, 21/06661-5, 20/11578-7, 19/19360-3, 14/25770-6)
DE OLIVEIRA, VALDEIR C.; ANGNES, RICARDO A.; BATISTA JR, JOAO M.; CORREIA, CARLOS ROQUE D.. Diastereoselective and Enantioselective Heck Alkenylation of Cyclopent-3-en-1-ylmethanol with Alkenyl Triflates and Evaluation of Noncovalent Effects. EUROPEAN JOURNAL OF ORGANIC CHEMISTRY, v. N/A, p. 9-pg., . (13/07600-3, 14/25770-6, 19/22319-5)
RAFIQ, MUHAMMAD; KHALID, MUHAMMAD; TAHIR, MUHAMMAD NAWAZ; AHMAD, MUHAMMAD UMAIR; KHAN, MUHAMMAD USMAN; NASEER, MUHAMMAD MOAZZAM; CARMO BRAGA, ATAUALPA ALBERT; MUHAMMAD, SHABBIR; SHAFIQ, ZAHID. Synthesis, XRD, spectral (IR, UV-Vis, NMR) characterization and quantum chemical exploration of benzoimidazole-based hydrazones: A synergistic experimental-computational analysis. APPLIED ORGANOMETALLIC CHEMISTRY, v. 33, n. 11, p. 17-pg., . (15/01491-3, 14/25770-6, 11/07895-8)
MAIOR, CHRISTIAN R. S.; COSTA, PAULO C. S.; LIGIERO, CAROLINA B. P.; MORAES, LYGIA DE S.; SOUSA, GUSTAVO R.; LIMA, SIDNEY G.; ESTEVES, PIERRE M.; MIRANDA, PAULO C. M. L.. Diastereoselectivity Switch During Alkene Reductions: Diastereodivergent Syntheses of Molecular Fossils via MHAT or Homogeneous Catalytic Hydrogenation Reactions. CHEMISTRY-A EUROPEAN JOURNAL, v. 29, n. 20, p. 11-pg., . (14/25770-6)
SCALON, LUCAS; VAYNZOF, YANA; NOGUEIRA, ANA FLAVIA; OLIVEIRA, CAIO C.. How organic chemistry can affect perovskite photovoltaics. CELL REPORTS PHYSICAL SCIENCE, v. 4, n. 5, p. 21-pg., . (17/11631-2, 21/12104-1, 18/01669-5, 18/21401-7, 20/04406-5, 14/25770-6)