Ataualpa Albert Carmo Braga

E-mail:

ataualpa@iq.usp.br

Informações Gerais / General Information

Função:

Professor Doutor

Departamento:

Departamento de Química Fundamental

Telefone Direto:

3091-3816

Telefone do Laboratório:

3091-3817

Sala:

552

SDG:

ODS 3 Saúde e bem-estar

Informações sobre Pesquisa / Research Information

Área(s) de Pesquisa/ Research Area(s):

Catálise/Catalysis

Físico-Química/Physical chemistry

Química Teórica/Theoretical Chemistry

Linha(s) de Pesquisa/ Research Topic(s):

Química Computacional/Computational Chemistry

Catálise, Química Verde e Ambiental/Catalysis, Green and Environmental Chemistry

Tema da Pesquisa/ Research Topics:

Computational studies of reaction mechanisms, mainly transition metal catalyzed reactions/Estudos computacionais de mecanismos de reação, com ênfase em catálise por metais de transição

Abas

Apresentação

Grupo de Química Computacional Aplicada: Estudos computacionais, baseados principalmente em DFT, na elucidação de mecanismo de reações catalisadas por complexos de metais de transição, com especial interesse em: a) reações de acoplamento-cruzado catalisadas por metais de transição, por exemplo, em reações de Suzuki-Miyaura e Heck-Matsuda ; b) arilação direta catalisada por metais de transição; c) o uso do conhecimento adquirido no desenho de novos ligantes, e d) Simulação e estudo conformacional de monômeros, analitos e interferentes no estudo de polímeros molercularmente impressos (MIPs).

Produção científica:
Curriculo (Sistema Lattes - CNPq)

Curriculo (Sistema Researcher ID)
Curriculo (Sistema Google Scholar)
Curriculo (Sistema Scopus)

https://orcid.org/0000-0001-7392-3701

Publicações representativas:

Henrique Esteves, Vitor H. Menezes da Silva, Carlos R. D. Correia, and Ataualpa A. C. Braga, Mechanisms for the Oxidative Addition of Palladium(0) Complexes to Arenediazonium Salts, Organometallics, 2023, 42, 3178-3191.
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", Phys. Chem. Chem. Phys., 2021, 23, 9980-9990.
Chen, M-T, Hsieh, B-Y, Liu, Y-H, Wu, K-H, Lussari, N, Braga, AAC. N,N′-bridged binuclear NHC palladium complexes: A combined experimental catalytic and computational study for the Suzuki reaction. Appl Organomet Chem. 2020; 34:e5870. https://doi.org/10.1002/aoc.5870
COUTO, ROSA A.S. ; MOUNSSEF, BASSIM ; CARVALHO, FÉLIX ; RODRIGUES, CECÍLIA M.P. ; Braga, Ataualpa A.C. ; ALDOUS, LEIGH ; GONÇALVES, LUÍS MOREIRA ; QUINAZ, M. BEATRIZ . Methylone screening with electropolymerized molecularly imprinted polymer on screen-printed electrodes. SENSORS AND ACTUATORS B-CHEMICAL, v. 316, p. 128133, 2020.
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, 2019.
DE LIMA BATISTA, ANA PAULA ; SAMPAIO DE OLIVEIRA-FILHO, ANTONIO GUSTAVO ; Braga, Ataualpa A. C. . Unveiling the potential of scandium complexes for methane C-H bond activation: A computational study. NEW JOURNAL OF CHEMISTRY, p. 12257-12263, 2019.
CORREIA, CARLOS ROQUE ; POLO, ELLEN ; WANG, MARTÍ ; ANGNES, RICARDO ; BRAGA, ATAUALPA . Enantioselective Heck Arylation of Acyclic Alkenol Aryl Ethers: Synthetic Applications and DFT Investigation of the Stereoselectivity. ADVANCED SYNTHESIS & CATALYSIS, v. 362, p. 884-892, 2019.
DE OLIVEIRA SILVA, JULIANA ; ANGNES, RICARDO A. ; MENEZES DA SILVA, VITOR H. ; SERVILHA, BRUNO M. ; ADEEL, MUHAMMAD ;Braga, Ataualpa A. C. ; APONICK, AARON ; CORREIA, CARLOS ROQUE D. . Intermolecular Non-Covalent Hydroxy-Directed Enantioselective Heck Desymmetrization of Cyclopentenol: Computationally-driven Synthesis of Highly Functionalized cis-4-Aryl-Cyclopentenol Scaffolds. Journal of Organic Chemistry, p. 2010-2018, 2016.
Guest, Daniel ; Menezes da Silva, Vitor H. ; Batista, Ana P. L. ; Roe, S. Mark; Braga, Ataualpa A. C.; Navarro, Oscar. (N-Heterocyclic Carbene)-Palladate Complexes in Anionic Mizoroki-Heck Coupling Cycles: A Combined Experimental and Computational Study. Organometallics, v. 34, p. 2463-2470, 2015.
García-Melchor, Max ; Braga, Ataualpa A. C. ; Lledós, Agustí ; Ujaque, Gregori ; Maseras, Feliu . "Computational Perspective on Pd-Catalyzed C-C Cross-Coupling Reaction Mechanisms". Accounts of Chemical Research, v. 46, p. 2626-2634, 2013.
Braga, Ataualpa A. C. ; Caballero, Ana ; Urbano, Juan ; Diaz-Requejo, M. Mar ; Pérez, Pedro J. ; Maseras, Feliu . "Mechanism of Side Reactions in Alkane C H Bond Functionalization by Diazo Compounds Catalyzed by Ag and Cu Homoscorpionate Complexes-A DFT Study". CHEMCATCHEM, v. 3, p. 1646-1652, 2011.
Amarante, G. W. ; Benassi, M. ; Milagre, H. M. S. ; Braga, Ataualpa A. C. ; Milagre, H. M. S. ; Maseras, F. ; Eberlin, M. N. ; Coelho F . "Brönsted Acid Catalyzed Morita Baylis Hillman Reaction: A New Mechanistic View for Thioureas Revealed by ESI-MS(/MS) Monitoring and DFT Calculations". Chemistry - A European Journal, v. 15, p. 12460-12469, 2009.
Pérez-Rodríguez, Martín ; Braga, Ataualpa A. C. ; Garcia-Melchor, Max ; Pérez-Temprano, Mónica H. ; Casares, Juan A. ; Ujaque, Gregori ; de Lera, Angel R. ; Álvarez, Rosana ; Maseras, Feliu ; Espinet, Pablo . "C-C Reductive Elimination in Palladium Complexes, and the Role of Coupling Additives. A DFT Study Supported by Experiment". Journal of the American Chemical Society, v. 131, p. 3650-3657, 2009.
Lillo, Vanesa ; Fructos, Manuel R. ; Ramírez, Jesús ; Braga, Ataualpa A. C. ; Maseras, Feliu ; Díaz-Requejo, M. Mar ; Pérez, Pedro J. ; Fernández, Elena . "A Valuable, Inexpensive CuI/N-Heterocyclic Carbene Catalyst for the Selective Diboration of Styrene". Chemistry - A European Journal, v. 13, p. 2614-2621, 2007.
García-Cuadrado, Domingo ; de Mendoza, Paula ; Braga, Ataualpa A. C. ; Maseras, Feliu ; Echavarren, Antonio M. . "Proton-Abstraction Mechanism in the Palladium-Catalyzed Intramolecular Arylation: Substituent Effects". Journal of the American Chemical Society, v. 129, p. 6880-6886, 2007.
Braga, Ataualpa A. C. ; Ujaque, Gregori ; Maseras, Feliu . "A DFT Study of the Full Catalytic Cycle of the Suzuki-Miyaura Cross-Coupling on a Model System". Organometallics, v. 25, p. 3647-3658, 2006.
García-Cuadrado, Domingo ; Braga, Ataualpa A. C. ; Maseras, Feliu ; Echavarren, Antonio M. . Proton Abstraction "Mechanism for the Palladium-Catalyzed Intramolecular Arylation". Journal of the American Chemical Society, v. 128, p. 1066-1067, 2006.
Braga, Ataualpa A. C. ; Maseras, Feliu ; Urbano, Juan ; Caballero, Ana ; Díaz-Requejo, M. Mar ; Pérez, Pedro J. . "Mechanism of Alkane C-H Bond Activation by Copper and Silver Homoscorpionate Complexes". Organometallics, v. 25, p. 5292-5300, 2006.
Braga, Ataualpa A. C. ; Morgon, Nelson H. ; Ujaque, Gregori ; Maseras, Feliu . "Computational Characterization of the Role of the Base in the Suzuki-Miyaura Cross-Coupling Reaction". Journal of the American Chemical Society, v. 127, p. 9298-9307, 2005.

Introduction

Applied Computational Chemistry Group: Computational studies, based mainly on DFT, in the elucidation of reaction mechanisms catalyzed by transition metal complexes, with special interest in: a) cross-coupling reactions catalyzed by transition metals, for example, in Suzuki-Miyaura and Heck-Matsuda reactions; b) transition metal catalyzed direct arylation; c) Design of new ligands, and d) Simulation and conformational study of monomers, analytes and interferents in the study of molecularly imprinted polymers (MIPs).

Scientific production:
Curriculo (Sistema Lattes - CNPq)

Curriculo (Sistema Researcher ID)
Curriculo (Sistema Google Scholar)
Curriculo (Sistema Scopus)

https://orcid.org/0000-0001-7392-3701

Representative publications:

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", Phys. Chem. Chem. Phys., 2021, 23, 9980-9990.
Chen, M-T, Hsieh, B-Y, Liu, Y-H, Wu, K-H, Lussari, N, Braga, AAC. N,N′-bridged binuclear NHC palladium complexes: A combined experimental catalytic and computational study for the Suzuki reaction. Appl Organomet Chem. 2020; 34:e5870. https://doi.org/10.1002/aoc.5870
COUTO, ROSA A.S. ; MOUNSSEF, BASSIM ; CARVALHO, FÉLIX ; RODRIGUES, CECÍLIA M.P. ; Braga, Ataualpa A.C. ; ALDOUS, LEIGH ; GONÇALVES, LUÍS MOREIRA ; QUINAZ, M. BEATRIZ . Methylone screening with electropolymerized molecularly imprinted polymer on screen-printed electrodes. SENSORS AND ACTUATORS B-CHEMICAL, v. 316, p. 128133, 2020.
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, 2019.
DE LIMA BATISTA, ANA PAULA ; SAMPAIO DE OLIVEIRA-FILHO, ANTONIO GUSTAVO ; Braga, Ataualpa A. C. . Unveiling the potential of scandium complexes for methane C-H bond activation: A computational study. NEW JOURNAL OF CHEMISTRY, p. 12257-12263, 2019.
CORREIA, CARLOS ROQUE ; POLO, ELLEN ; WANG, MARTÍ ; ANGNES, RICARDO ; BRAGA, ATAUALPA . Enantioselective Heck Arylation of Acyclic Alkenol Aryl Ethers: Synthetic Applications and DFT Investigation of the Stereoselectivity. ADVANCED SYNTHESIS & CATALYSIS, v. 362, p. 884-892, 2019.
DE OLIVEIRA SILVA, JULIANA ; ANGNES, RICARDO A. ; MENEZES DA SILVA, VITOR H. ; SERVILHA, BRUNO M. ; ADEEL, MUHAMMAD ;Braga, Ataualpa A. C. ; APONICK, AARON ; CORREIA, CARLOS ROQUE D. . Intermolecular Non-Covalent Hydroxy-Directed Enantioselective Heck Desymmetrization of Cyclopentenol: Computationally-driven Synthesis of Highly Functionalized cis-4-Aryl-Cyclopentenol Scaffolds. Journal of Organic Chemistry, p. 2010-2018, 2016.
Guest, Daniel ; Menezes da Silva, Vitor H. ; Batista, Ana P. L. ; Roe, S. Mark; Braga, Ataualpa A. C.; Navarro, Oscar. (N-Heterocyclic Carbene)-Palladate Complexes in Anionic Mizoroki-Heck Coupling Cycles: A Combined Experimental and Computational Study. Organometallics, v. 34, p. 2463-2470, 2015.
García-Melchor, Max ; Braga, Ataualpa A. C. ; Lledós, Agustí ; Ujaque, Gregori ; Maseras, Feliu . "Computational Perspective on Pd-Catalyzed C-C Cross-Coupling Reaction Mechanisms". Accounts of Chemical Research, v. 46, p. 2626-2634, 2013.
Braga, Ataualpa A. C. ; Caballero, Ana ; Urbano, Juan ; Diaz-Requejo, M. Mar ; Pérez, Pedro J. ; Maseras, Feliu . "Mechanism of Side Reactions in Alkane C H Bond Functionalization by Diazo Compounds Catalyzed by Ag and Cu Homoscorpionate Complexes-A DFT Study". CHEMCATCHEM, v. 3, p. 1646-1652, 2011.
Amarante, G. W. ; Benassi, M. ; Milagre, H. M. S. ; Braga, Ataualpa A. C. ; Milagre, H. M. S. ; Maseras, F. ; Eberlin, M. N. ; Coelho F . "Brönsted Acid Catalyzed Morita Baylis Hillman Reaction: A New Mechanistic View for Thioureas Revealed by ESI-MS(/MS) Monitoring and DFT Calculations". Chemistry - A European Journal, v. 15, p. 12460-12469, 2009.
Pérez-Rodríguez, Martín ; Braga, Ataualpa A. C. ; Garcia-Melchor, Max ; Pérez-Temprano, Mónica H. ; Casares, Juan A. ; Ujaque, Gregori ; de Lera, Angel R. ; Álvarez, Rosana ; Maseras, Feliu ; Espinet, Pablo . "C-C Reductive Elimination in Palladium Complexes, and the Role of Coupling Additives. A DFT Study Supported by Experiment". Journal of the American Chemical Society, v. 131, p. 3650-3657, 2009.
Lillo, Vanesa ; Fructos, Manuel R. ; Ramírez, Jesús ; Braga, Ataualpa A. C. ; Maseras, Feliu ; Díaz-Requejo, M. Mar ; Pérez, Pedro J. ; Fernández, Elena . "A Valuable, Inexpensive CuI/N-Heterocyclic Carbene Catalyst for the Selective Diboration of Styrene". Chemistry - A European Journal, v. 13, p. 2614-2621, 2007.
García-Cuadrado, Domingo ; de Mendoza, Paula ; Braga, Ataualpa A. C. ; Maseras, Feliu ; Echavarren, Antonio M. . "Proton-Abstraction Mechanism in the Palladium-Catalyzed Intramolecular Arylation: Substituent Effects". Journal of the American Chemical Society, v. 129, p. 6880-6886, 2007.
Braga, Ataualpa A. C. ; Ujaque, Gregori ; Maseras, Feliu . "A DFT Study of the Full Catalytic Cycle of the Suzuki-Miyaura Cross-Coupling on a Model System". Organometallics, v. 25, p. 3647-3658, 2006.
García-Cuadrado, Domingo ; Braga, Ataualpa A. C. ; Maseras, Feliu ; Echavarren, Antonio M. . Proton Abstraction "Mechanism for the Palladium-Catalyzed Intramolecular Arylation". Journal of the American Chemical Society, v. 128, p. 1066-1067, 2006.
Braga, Ataualpa A. C. ; Maseras, Feliu ; Urbano, Juan ; Caballero, Ana ; Díaz-Requejo, M. Mar ; Pérez, Pedro J. . "Mechanism of Alkane C-H Bond Activation by Copper and Silver Homoscorpionate Complexes". Organometallics, v. 25, p. 5292-5300, 2006.
Braga, Ataualpa A. C. ; Morgon, Nelson H. ; Ujaque, Gregori ; Maseras, Feliu . "Computational Characterization of the Role of the Base in the Suzuki-Miyaura Cross-Coupling Reaction". Journal of the American Chemical Society, v. 127, p. 9298-9307, 2005.

Ataualpa Albert Carmo Braga

ODS 3 Saúde e bem-estar

Abas

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Concorrências/ Licitações

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Ataualpa Albert Carmo Braga

ODS 3 Saúde e bem-estar

Abas

Links Rápidos

Agenda de Eventos

Centro Acadêmico

Concorrências/ Licitações

Cursos de Extensão

Eleições

Estude Aqui

Olimpíadas de Química

Pesquisa