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Catalytic C-H activation reactions: computational study aiming atom efficiency in CO2 fixation

Grant number: 17/18238-4
Support Opportunities:Scholarships in Brazil - Post-Doctorate
Effective date (Start): June 01, 2018
Effective date (End): May 31, 2019
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
Associated research grant:14/25770-6 - New frontiers in cross-coupling reactions promoted by palladium: combining enantioselective catalysis, C-H activations, new materials and in flux reactions aiming at high efficiency and sustainability in synthetic processes, AP.TEM

Abstract

Currently, most commercially available organic chemicals are derived from crude oil, a non-sustainable raw material that will be depleted at some point in the future. Catalytic C-H activation processes and the CO2 conversion processes that result in more reactive and value-added chemical species become a crucial way of reducing our dependence on petroleum reserves, thus reducing environmental impact. Catalysts based on metallic systems are important systems used in these conversions, but they need several additional modifications to efficiently promote more sustainable reactive routes. In this context, different computational techniques will be employed to perform a screening in order to upgrade existing catalysts or to develop potential new candidates for C-H and CO2 activation reactions. (AU)

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Scientific publications (6)
(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)
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, . (15/01491-3, 17/18238-4, 15/11714-0, 14/25770-6, 17/11631-2)
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, . (15/01491-3, 17/11631-2, 15/11714-0, 14/25770-6, 17/18238-4)
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, . (17/18238-4, 14/25770-6, 15/01491-3)
VICENTINI, EDUARDO DIAS; DE LIMA BATISTA, ANA P.; SAMPAIO DE OLIVEIRA-FILHO, ANTONIO G.. Computational mechanistic investigation of the Fe + CO2 -> FeO plus CO reaction. Physical Chemistry Chemical Physics, v. 22, n. 29, p. 16943-16948, . (15/11714-0, 17/18238-4, 17/11631-2)
CICOLANI, RENATO S.; DE OLIVEIRA-FILHO, ANTONIO G. S.; BATISTA, ANA PAULA DE L.; DEMETS, GREGOIRE JEAN-FRANCOIS. Formation of the non-classical interhalide anion [I2Cl](-) in methyl-bambus[6]uril cavity. NEW JOURNAL OF CHEMISTRY, v. 44, n. 7, p. 2697-2700, . (17/19595-5, 15/11714-0, 16/12666-1, 17/18238-4)
ORENHA, RENATO PEREIRA; GUERRA SILVA, GRAZIELE CAPPATO; DE LIMA BATISTA, ANA PAULA; SAMPAIO DE OLIVEIRA FILHO, ANTONIO GUSTAVO; MORGON, NELSON HENRIQUE; DA SILVA, VANESSA BORGES; PEREIRA FURTADO, SAULO SAMUEL; CARAMORI, GIOVANNI FINOTO; PIOTROWSKI, MAURICIO JEOMAR; TAME PARREIRA, RENATO LUIS. Tracking the role oftrans-ligands in ruthenium-NO bond lability: computational insight. NEW JOURNAL OF CHEMISTRY, v. 44, n. 27, p. 11448-11456, . (11/07623-8, 17/24856-2, 19/00543-0, 15/11714-0, 13/08293-7, 17/18238-4)

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