Novas fronteiras em reações de acoplamento cruzado mediadas por paládio: associando catálise enantiosseletiva, ativações C-H, novos materiais e reações em fluxo visando alta eficiência e sustentabilidade em processos sintéticos

• Processo: 14/25770-6
• Linha de fomento: Auxílio à Pesquisa - Temático
• Vigência: 01 de novembro de 2015 - 31 de julho de 2022
• Área do conhecimento: Ciências Exatas e da Terra - Química - Química Orgânica
• Pesquisador responsável: Carlos Roque Duarte Correia
• Beneficiário: Carlos Roque Duarte Correia
• Instituição-sede: Instituto de Química (IQ). Universidade Estadual de Campinas (UNICAMP). Campinas , SP, Brasil
• Pesq. associados: Ana Flávia Nogueira ; Ataualpa Albert Carmo Braga ; Caio Costa Oliveira ; Daniela Barretto Barbosa Trivella ; Júlio Cezar Pastre ; Paulo Cesar Muniz de Lacerda Miranda
• Auxílios(s) vinculado(s): 18/09665-9 - 16th International Congress of Quantum Chemistry, AR.EXT
• Bolsa(s) vinculada(s): 22/03731-5 - Síntese de novos derivados marinoquinolínicos com potencial atividade antimalárica, BP.DR; 21/14403-6 - Aplicações da reação de Heck-Matsuda enantiosseletiva na síntese de indolinas enantiomericamente enriquecidas: desenvolvimento metodológico e aplicações, BP.DD; 21/14298-8 - Dessimetrizações enantiosseletivas via reações de Heck-Matsuda: desenvolvimento de novas metodologias e aplicações, BP.DD; + mais bolsas vinculadas 19/25657-9 - Arilações radicalares de enecarbamatos endocíclicos via fotoredox: desenvolvimento do novo método, derivatizações e aplicações sintéticas, BP.DR; 19/02052-4 - Estudos mecanísticos computacionais de funcionalizações de alcenos catálisadas por metais de transição: modelos não intuitivos de indução enantiosseletiva aplicados na formação de estereocentros contíguos e difuncionalizações., BP.PD; 19/11337-2 - Reação de Heck-Matsuda bisdirecional enantiosseletiva, BP.IC; 19/04803-7 - Estudo do efeito de um grupo espaçador metilênico em marinoquinolinas: síntese e avaliação biológica, BP.IC; 18/03143-0 - Desenvolvimento de novas marinoquinolinas como agentes antimalariais: planejamento, síntese e avaliação biológica, BP.DR; 18/16916-8 - Dessimetrizações enantiosseletivas e regiosseletivas orientadas pelo substrato utilizando a reação de Heck-Matsuda, BP.DD; 18/08627-6 - Reações de acoplamento C-C estereosseletivas catalisadas por níquel: design, avaliação de ligantes e aplicações sintéticas, BP.PD; 17/18238-4 - Reações de ativação catalítica C-H: estudo computacional visando eficiência atômica na fixação de CO2, BP.PD; 18/00271-8 - Síntese Enantiosseletiva de Heterociclos via Reações Intramoleculares e Dessimetrizações Utilizando Sais de Arenodiazônio, BP.PD; 17/21494-2 - Sínteses de compostos farmacologicamente ativos a partir da reação de Heck-Matsuda enantiosseletiva e novos estudos envolvendo a acilação enantiosseletiva de compostos ciclopentênicos e cicloexênicos , BP.PD; 18/02945-6 - Estudos iniciais e desenvolvimento da reação de Heck-Matsuda intramolecular em cascata empregando dióxido de carbono, BP.DD; 17/11316-0 - Síntese e avaliação de novas marinoquinolinas com potencial atividade antimalarial, BP.PD; 17/18207-1 - Avaliação de novos catalisadores quirais de paládio e aplicação no desenvolvimento da reação de Heck-Matsuda enantiosseletiva em novos modelos olefínicos: estudos computacionais, BP.PD; 17/18023-8 - Preparação de novos catalisadores quirais de paládio e aplicação no desenvolvimento da reação de Heck-Matsuda enantiosseletiva em novos modelos olefínicos, BP.PD; 16/18061-4 - Arilação de Heck-Matsuda de Éteres Alquenílicos e Derivados: Expansão, Estudos Mecanísticos e Aplicações Sintéticas da Estratégia de Redox-Relay, BP.DR; 16/21487-3 - Estudos visando a reação de Heck oxidativa enantiosseletiva, BP.IC; 16/00268-1 - Novas fronteiras em reações de acoplamento cruzado mediadas por paládio: associando catálise enantiosseletiva, ativações C-H, novos materiais e reações em fluxo visando alta eficiência e sustentabilidade em processos sintéticos, BP.IC - menos bolsas vinculadas
• Assunto(s): Fármacos Catálise Síntese orgânica

Resumo

As reações de acoplamento cruzado mediadas pelo paládio constituem hoje em dia uma classe de reações extremamente úteis em síntese orgânica. Apenas para citar alguns exemplos, destacamos os acoplamentos envolvendo os haletos/tosilatos/mesilatos de arila: (i) a reação de Heck-Mizoroki, com olefinas; (ii) o acoplamento de Negishi, utilizando compostos organozinco/organoalumínio; (iii) Corriu Kumada Murahashi, com os reagentes de Grignard; (iv) o acoplamento de Stille, empregando compostos organoestanho; (v) o acoplamento de Suzuki Miyaura, com compostos organoboro; (vi) o acoplamento de Hiyama, com compostos organosilício; e (vii) o acoplamento de Sonogashira, envolvendo alcinos terminais. Embora haja um grande número dessas reações disponíveis ao químico orgânico sintético, ainda existe espaço químico bastante considerável para o desenvolvimento e uso de outras variações desses processos sintéticos em vista do amplo escopo dos mesmos. Vários aspectos importantes desses acoplamentos ainda não são bem compreendidos e muitas dessas metodologias ainda precisam ser aprimoradas visando alcançar um alto nível de aplicabilidade. Com a intenção de buscar a fronteira do conhecimento nestas ferramentas que nos são tão úteis e versáteis, propomos estabelecer novos alvos de estudo, a saber: (i) uma compreensão mais profunda de seus aspectos mecanísticos e emprego da indução assimétrica no acoplamento cruzado mediado pelo paládio, em particular a reação de Heck empregando sais (tetrafluoroboratos) de arenodiazônio (reação de Heck-Matsuda), (ii) migração das reações de acoplamento cruzado mediado pelo paládio em fase homogênea para condições de síntese em fluxo contínuo em fase heterogênea; e (iii) desenvolvimento e aplicação de reações de acoplamento cruzado mediadas por paládio menos difundidas, com ênfase na ativação C-H oxidativa, a reação de Fujiwara-Moritani; e na reação de Tsutsui-Narasaka para a preparação de compostos heterocíclicos. A presente proposta engloba as três vertentes descritas acima, tendo como objetivos gerais: 1) expandir o uso da metodologia de acoplamento cruzado mediada por paládio, investigando novas fronteiras do conhecimento, como a investigação da transferência de quiralidade em reações de Heck-Matsuda (empregando sais de arenodiazônio), tanto em batelada quanto em fluxo contínuo, 2) novas aplicações para o acoplamento cruzado oxidativo entre sistemas aromáticos, 3) o uso do paládio para a construção de novos materiais orgânicos funcionais, 4) a aplicação de métodos computacionais modernos no estudo dessas reações catalisada por paládio, 5) a avaliação da inibição de processos enzimáticos e atividade biológica in vitro, com destaque para a inibição do proteassomo e alvos enzimáticos para doenças negligenciadas e, 6) desenvolvimento e emprego de novos corantes para células solares sensibilizadas. (AU)

Publicações científicas

(90)

(Referências obtidas automaticamente do Web of Science e do SciELO, por meio da informação sobre o financiamento pela FAPESP e o número do processo correspondente, incluída na publicação pelos autores)

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, AUG 9 2018. (16/04963-6, 13/25849-9, 14/25770-6, 13/07600-3, 15/01491-3, 17/18207-1, 13/00544-0)

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, SEP 10 2018. (18/00271-8, 14/25770-6, 13/07600-3, 13/10183-5)

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, OCT 30 2017. (14/25770-6, 13/04813-6, 15/22203-6, 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, MAR 2019. (14/25770-6, 15/01491-3, 11/07895-8)

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, SEP 5 2017. (14/25770-6, 15/01491-3)

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, APR 1 2017. (14/15968-3, 14/25770-6, 14/26378-2, 15/08199-6)

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, DEC 5 2017. (15/01491-3, 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, JUN 15 2018. (14/26093-8, 15/08199-6, 14/25770-6, 14/26378-2)

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, JAN 17 2018. (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, JAN 17 2018. (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, JAN 17 2018. (13/17083-6, 13/25886-1, 14/25770-6, 13/07600-3)

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, MAR 2018. (13/07607-8, 16/05636-9, 14/25770-6, 06/57897-9, 14/26378-2)

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, JUN 16 2017. (14/26378-2, 14/25770-6, 15/08199-6)

FROTA, CARLISE; POLO, ELLEN CHRISTINE; ESTEVES, HENRIQUE; DUARTE CORREIA, CARLOS ROQUE. Regioselective and Stereoselective Heck Matsuda Arylations of Trisubstituted Allylic Alkenols and Their Silyl and Methyl Ether Derivatives To Access Two Contiguous Stereogenic Centers: Expanding the Redox-Relay Process and Application in the Total Synthesis of meso-Hexestrol. Journal of Organic Chemistry, v. 83, n. 4, p. 2198-2209, FEB 16 2018. (13/10639-9, 14/25770-6, 16/18061-4, 13/07600-3)

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, FEB 2019. (14/25770-6, 15/01491-3)

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, NOV 12 2019. (18/08627-6, 13/07600-3, 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, MAR 7 2021. (14/25770-6, 18/13922-7, 15/01491-3, 19/05569-8, 18/14425-7, 18/08782-1, 19/11214-8)

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, AUG 21 2019. (15/01491-3, 17/11631-2, 15/11714-0, 14/25770-6, 17/18238-4)

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, JAN 15 2021. (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, MAR 2020. (15/01491-3, 17/18238-4, 15/11714-0, 14/25770-6, 17/11631-2)

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, NOV 9 2021. (13/07375-0, 14/25770-6, 15/01491-3, 13/07600-3)

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, NOV 2 2021. (15/01491-3, 14/25770-6)

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, MAY 5 2020. (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, APR 5 2020. (14/25770-6, 15/01491-3, 11/07895-8)

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, NOV 1 2019. (13/07600-3, 17/02400-7, 14/25770-6, 17/03239-5, 17/14737-6, 14/08247-8)

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, MAY 8 2019. (14/25770-6)

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, JUL 2019. (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, SEP 15 2019. (14/25770-6, 15/01491-3, 17/18207-1, 13/04813-6, 11/07895-8)

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, DEC 3 2018. (14/05407-4, 14/25770-6, 17/18023-8, 13/07600-3)

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, FEB 24 2019. (14/25770-6, 15/01491-3)

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, DEC 2017. (13/07607-8, 14/26378-2, 14/25770-6, 15/18572-6)

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, APR 2018. (14/25770-6, 15/01491-3)

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, OCT 2021. (14/25770-6, 15/01491-3)

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, JAN 2022. (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, MAR 2022. (15/01491-3, 14/25770-6)

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, JUN 2020. (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, AUG 4 2021. (14/25770-6, 15/01491-3)

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, MAR 5 2020. (15/01491-3, 14/25770-6)

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, DEC 2019. (19/02052-4, 14/25770-6, 13/07600-3, 15/01491-3, 17/21494-2)

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, AUG 22 2019. (14/25770-6, 15/01491-3, 11/07895-8)

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, JUN 22 2021. (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, OCT 13 2021. (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, OCT 12 2021. (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, FEB 5 2022. (15/01491-3, 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, JUN 30 2020. (15/01491-3, 14/25770-6)

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, MAR 2021. (17/11631-2, 15/01491-3, 14/25770-6)

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, JUN 5 2018. (14/25770-6, 15/01491-3)

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, SEP 28 2017. (14/25770-6, 15/01491-3)

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, AUG 15 2018. (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, FEB 2022. (17/18238-4, 14/25770-6, 15/01491-3)

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, MAY 1 2021. (14/26378-2, 14/25770-6, 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, OCT 2021. (15/01491-3, 11/07895-8, 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, OCT 11 2021. (14/25770-6, 20/11578-7, 18/09861-2, 14/26378-2)

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, 2022-06-15. (18/09861-2, 14/25770-6, 20/11578-7, 14/26378-2, 19/26450-9)

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, AUG 5 2021. (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, OCT 5 2021. (15/01491-3, 11/07895-8, 14/25770-6)

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, NOV 24 2020. (14/25770-6, 15/01491-3, 11/07895-8)

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, DEC 2020. (14/25770-6, 13/07600-3, 18/01669-5)

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, JUL 2020. (13/07600-3, 14/25770-6, 17/18207-1, 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, n. 2, p. 113+, 2020. (15/01491-3, 13/07375-0, 13/07600-3, 14/25770-6)

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, MAR 20 2020. (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, APR 1 2020. (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, AUG 2020. (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, JUL 15 2020. (15/01491-3, 14/25770-6, 18/14425-7, 19/05569-8)

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, MAY 1 2020. (13/07607-8, 18/25233-1, 14/25770-6, 15/18572-6, 14/26378-2)

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, AUG 2021. (14/25770-6, 17/11316-0, 13/07600-3, 18/03143-0)

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, MAR 5 2020. (14/25770-6, 15/01491-3, 11/07895-8)

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, AUG 2019. (14/25770-6, 15/01491-3, 11/07895-8)

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, APR 15 2021. (15/01491-3, 14/25770-6)

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, SEP 1 2019. (14/25770-6, 14/26378-2)

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, OCT 27 2019. (14/25770-6, 15/01491-3, 11/07895-8)

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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, JUL 2018. (14/50951-4, 14/26378-2, 14/25770-6, 13/07607-8)

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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, FEB 1 2019. (14/26378-2, 14/25770-6)

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, SEP 20 2018. (15/08199-6, 14/06461-2, 14/25770-6, 14/16186-9, 14/26378-2)

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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, MAY 7 2018. (14/25770-6, 15/01491-3, 13/24725-4)

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, MAY 4 2018. (14/26378-2, 14/25770-6, 15/08199-6)

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