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Homogeneous and Heterogeneous Catalysis: The Importance of Auxiliary Groups

Grant number: 13/22235-0
Support Opportunities:Scholarships in Brazil - Post-Doctorate
Effective date (Start): April 01, 2014
Effective date (End): March 31, 2016
Field of knowledge:Physical Sciences and Mathematics - Chemistry - Physical-Chemistry
Principal Investigator:Ataualpa Albert Carmo Braga
Grantee:Ana Paula de Lima Batista
Host Institution: Instituto de Química (IQ). Universidade de São Paulo (USP). São Paulo , SP, Brazil

Abstract

Studying and understanding complex chemical systems, such as those found in the homogeneous and heterogeneous catalysis area, still offers great challenge in theoretical chemistry, especially in terms of computational cost and determination of the best models suited to represent realistic systems. The complexity of these problems is frequently much larger than the current state-of-the-art would suggest is possible. In this context, hybrid methods such as ONIOM and SIMOMM, tools to be employed in this project, emerge as promising alternatives. Additionally we will use another approach, the FMO fragmentation method, quite recent in the literature and powerful on the full ab initio description of very large systems. In this sense and using suitable methodologies for treating complex systems, the current project aims to improve our understanding of the mechanisms involved in two main types of C-N and C-C bond-forming reactions, respectively, Hartwig-Buchwald amination (ABH) and aldol condensation, both taken at different reaction media.

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Scientific publications (5)
(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)
ANTONIO G. SAMPAIO DE OLIVEIRA FILHO; ANA PAULA DE LIMA BATISTA. ESPECTRO ELETRÔNICO DA MOLÉCULA I2: UMA BREVE INTRODUÇÃO À PROGRAMAÇÃO CIENTÍFICA. Química Nova, v. 39, n. 1, p. 118-122, . (13/22235-0)
GUEST, DANIEL; MENEZES DA SILVA, VITOR H.; DE LIMA BATISTA, ANA P.; 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, n. 11, p. 2463-2470, . (13/04813-6, 13/22235-0)
DE LIMA BATISTA, ANA P.; COELHO, FERNANDO; BRAGA, ATAUALPA A. C.. DFT exploration of mechanistic pathways of an aza-Morita-Baylis-Hillman reaction. THEORETICAL CHEMISTRY ACCOUNTS, v. 135, n. 8, . (13/10449-5, 15/01491-3, 13/07600-3, 13/22235-0)
DE LIMA BATISTA, ANA P.; BRAGA, ATAUALPA A. C.. Mor-Dalphos-Pd (II) oxidative addition complexes and related NH3 adducts: Insights into bonding and nonbonding interactions. Journal of Molecular Structure, v. 1120, p. 245-249, . (15/01491-3, 13/22235-0)
DE LIMA BATISTA, ANA P.; ZAHARIEV, FEDERICO; SLOWING, IGOR I.; BRAGA, ATAUALPA A. C.; ORNELLAS, FERNANDO R.; GORDON, MARK S.. Silanol-Assisted Carbinolamine Formation in an Amine-Functionalized Mesoporous Silica Surface: Theoretical Investigation by Fragmentation Methods. Journal of Physical Chemistry B, v. 120, n. 8, p. 1660-1669, . (13/22235-0)

Please report errors in scientific publications list by writing to: cdi@fapesp.br.