Advanced search
Start date
Betweenand

Reactivity, transformation, fixation, and spectroscopy of systems involving CO2

Abstract

The increase in atmospheric concentration of greenhouse gases is one of the greatest environmental threats of our times. The search for solutions to this problem implicates in significant challenges for the extraction, storage, andtransformation of CO2.The conversion of CO2, thermodynamically stable and inert, in useful organic substances and fuels, requires catalyticactivation.The energy transfer to the CO2 molecule and its fixation in metallic complexes are key steps in the catalyticprocess.In this context, the study of the interactions between metallic centers, its cations and anions, with CO2, can beused as a model to understand its intrinsic mechanism.This proposal will investigate these systems applying approaches that are the state-of-the-art in computational chemistry.With respect to the electronic structure calculations, we will employ a systematic approach based on multiconfigurational wavefunctions that allow many molecular properties to be determined with high degree of accuracy.Of special interest are structural, thermochemical, kinetic and spectroscopic parameters.In the investigation of reactivity and dynamics, we will employ quantum methods, quasiclassical trajectory approaches, andsemiclassical transition state theory.We also hope to extent the applicability of these high accuracy approaches to systems with up to tens of atoms by theparametrization of appropriate potential functions and their utilization on challenging chemical problems, such as in the elucidation of mechanisms of organocatalitic reactions. (AU)

Articles published in Agência FAPESP Newsletter about the research grant:
Articles published in other media outlets (0 total):
More itemsLess items
VEICULO: TITULO (DATA)
VEICULO: TITULO (DATA)

Scientific publications (15)
(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)
RAMOS, VANIA M.; DE OLIVEIRA-FILHO, ANTONIO G. S.; DE LIMA BATISTA, ANA PAULA. Homogeneous Catalytic CO2 Hydrogenation by [Fe]-Hydrogenase Bioinspired Complexes: A Computational Study. Journal of Physical Chemistry A, v. 126, n. 13, p. 9-pg., . (15/22203-6, 20/08553-2, 15/11714-0)
CICOLANI, RENATO SALVIATO; DE OLIVEIRA-FILHO, ANTONIO GUSTAVO SAMPAIO; DE LIMA BATISTA, ANA PAULA; DEMETS, GREGOIRE JEAN-FRANCOIS. Trihalide-included (I-2, Br-2 and IBrCl-) bambus[6]urils in halogenation and iodine-catalysed reactions. JOURNAL OF INCLUSION PHENOMENA AND MACROCYCLIC CHEMISTRY, v. N/A, p. 7-pg., . (17/18238-4, 16/12666-1, 17/19595-5, 15/11714-0)
DE LIMA BATISTA, ANA P.; DE OLIVEIRA-FILHO, ANTONIO G. S.; GALEMBECK, SERGIO E.. Photophysical properties and the NO photorelease mechanism of a ruthenium nitrosyl model complex investigated using the CASSCF-in-DFT embedding approach. Physical Chemistry Chemical Physics, v. 19, n. 21, p. 13860-13867, . (15/22203-6, 15/11714-0, 08/02677-0, 14/50265-3)
DE LIMA BATISTA, ANA P.; DE OLIVEIRA-FILHO, ANTONIO G. S.; GALEMBECK, SERGIO E.. CO2 Sequestration by Triazolylidene-Derived N-Heterocyclic Olefins: A Computational Study. CHEMISTRYSELECT, v. 2, n. 17, p. 4648-4654, . (15/22203-6, 15/11714-0, 08/02677-0, 14/50265-3)
DOURADO, ANDRE H. B.; DE LIMA BATISTA, ANA P.; OLIVEIRA-FILHO, ANTONIO G. S.; SUMODJO, PAULO T. A.; CORDOBA DE TORRESI, SUSANA I.. L-Cysteine electrooxidation in alkaline and acidic media: a combined spectroelectrochemical and computational study. RSC ADVANCES, v. 7, n. 13, p. 7492-7501, . (15/22203-6, 13/25592-8, 15/11714-0)
DE LIMA BATISTA, ANA PAULA; DE OLIVEIRA-FILHO, ANTONIO G. S.; GALEMBECK, SERGIO EMANUEL. Computationally Designed 1,2,4-Triazolylidene-Derived N-Heterocyclic Olefins for CO2 Capture, Activation, and Storage. ACS OMEGA, v. 2, n. 1, p. 299-307, . (15/22203-6, 15/11714-0, 08/02677-0, 14/50265-3)
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)
AOTO, YURI A.; DE LIMA BATISTA, ANA PAULA; KOEHN, ANDREAS; DE OLIVEIRA-FILHO, ANTONIO G. S.. How To Arrive at Accurate Benchmark Values for Transition Metal Compounds: Computation or Experiment?. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, v. 13, n. 11, p. 5291-5316, . (15/22203-6, 15/11714-0)
PASTRIAN, FABIAN A. C.; DA SILVA, ANDERSON G. M.; DOURADO, ANDRE H. B.; DE LIMA BATISTA, ANA P.; DE OLIVEIRA-FIHO, ANTONIO G. S.; QUIROZ, JHON; DE OLIVEIRA, DANIELA C.; CAMARGO, PEDRO H. C.; CORDOBA DE TORRESI, SUSANA I.. Why Could the Nature of Surface Facets Lead to Differences in the Activity and Stability of Cu2O-Based Electrocatalytic Sensors?. ACS CATALYSIS, v. 8, n. 7, p. 6265-6272, . (15/22203-6, 15/11714-0, 15/26308-7)
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)
EDUARDO D. VICENTINI; ANTONIO G. SAMPAIO DE OLIVEIRA-FILHO. INTRODUÇÃO ÀS REDES NEURAIS PARA REGRESSÕES NÃO-LINEARES: AJUSTE DE SUPERFÍCIES DE ENERGIA POTENCIAL. Química Nova, v. 44, n. 2, p. 229-234, . (20/08553-2, 15/11714-0)
DOURADO, ANDRE H. B.; DA SILVA, ANDERSON G. M.; PASTRIAN, FABIAN A. C.; MUNHOS, RENAN L.; DE LIMA BATISTA, ANA P.; DE OLIVEIRA-FILHO, ANTONIO G. S.; QUIROZ, JHON; DE OLIVEIRA, DANIELA C.; CAMARGO, PEDRO H. C.; CORDOBA DE TORRESI, SUSANA I.. In situ FTIR insights into the electrooxidation mechanism of glucose as a function of the surface facets of Cu2O-based electrocatalytic sensors. JOURNAL OF CATALYSIS, v. 375, p. 95-103, . (15/22203-6, 15/26308-7, 17/12407-9, 15/11714-0, 13/25592-8)
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)
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)

Please report errors in scientific publications list using this form.