Bolsa 11/07895-8 - Química quântica, Química teórica

Processo:	11/07895-8
Modalidade de apoio:	Bolsas no Brasil - Pós-Doutorado
Data de Início da vigência:	01 de julho de 2011
Data de Término da vigência:	31 de julho de 2012
Área de conhecimento:	Ciências Exatas e da Terra - Química - Físico-química

Pesquisador responsável:	Nelson Henrique Morgon
Beneficiário:	Ataualpa Albert Carmo Braga

Instituição Sede:	Instituto de Química (IQ). Universidade Estadual de Campinas (UNICAMP). Campinas , SP, Brasil

Assunto(s):	Química quântica Química teórica Reação de Heck-Matsuda Teoria do funcional da densidade
Palavra(s)-Chave do Pesquisador:	Arilação de aminas alílicas \| Arilação de ésteres alílicos \| Ciclizações intramoleculares \| Dft \| Química Quântica \| Reações de Heck-Matsuda \| Química Teórica
Resumo Este projeto propõe o estudo teórico de mecanismos de arilação inter- e intramoleculares do tipo Heck em presença de sais de arenodiazônio, conhecidos como reações de Heck-Matsuda (HM). A compreensão de aspectos mecanísticos será avaliada através de cálculos teóricos do tipo DFT. O projeto se concentrará no estudo de três casos representativos da complexidade dos mecanismos da reação de HM: a) arilação de aminas alílicas, b) arilação de ésteres alílicos e, c) ciclizações intramoleculares. (AU)

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Publicações científicas (17)

(As publicações científicas contidas nesta página são originárias da Web of Science ou da SciELO, cujos autores mencionaram números dos processos FAPESP concedidos a Pesquisadores Responsáveis e Beneficiários, sejam ou não autores das publicações. Sua coleta é automática e realizada diretamente naquelas bases bibliométricas)

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

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. (11/07895-8, 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)

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. (11/07895-8, 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, OCT 21 2021. (11/07895-8, 15/01491-3, 14/25770-6)

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)

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., 2019-08-19. (15/01491-3, 14/25770-6, 11/07895-8)

KHALID, MUHAMMAD; JAMAL, SADIA; BRAGA, ATAUALPA ALBERT CARMO; HAROON, MUHAMMAD; ALOTAIBI, RAJEH; CHEN, KE. Tuning the photovoltaic potential of thiazole based materials via incorporation of selenophene and electron acceptors rings at peripheral positions: A DFT approach. JOURNAL OF SAUDI CHEMICAL SOCIETY, v. 28, n. 4, p. 14-pg., 2024-07-08. (14/25770-6, 11/07895-8, 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, OCT 27 2019. (11/07895-8, 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. (11/07895-8, 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. (11/07895-8, 17/18207-1, 14/25770-6, 15/01491-3, 13/04813-6)

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)

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., 2022-05-06. (14/25770-6, 15/01491-3, 11/07895-8)

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., 2023-03-01. (11/07895-8, 15/01491-3, 14/25770-6)

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

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