USP
Universidade de São Paulo

Ataualpa Albert Carmo Braga

Professor Doutor - Departamento de Química Fundamental
Estudos computacionais de mecanismos de reação: catálise por metais de transição
3091-3816 
 ataualpa@iq.usp.br

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 Google Scholar) 
Curriculo (Sistema Researcher ID) 

 

 Publicações representativas:

  • 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.
  • Chen, M.T. ; Hsieh, B.Y. ; LIU, Y.H. ; WU, K.H. ; LUSSARI, N. ; BRAGA, A. A. C. . N,N?-Bridged Binuclear NHC Palladium Complexes: A Combined Experimental Catalytic Studies and Computational Study for Suzuki Reaction. APPLIED ORGANOMETALLIC CHEMISTRY, in press. 2020
  • 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.