N-Heterocyclic Carbene Based Compounds in CO2 Activation: A Computational Approach

• Grant number: 15/22203-6
• Support Opportunities: Scholarships in Brazil - Post-Doctoral
• Start date: April 01, 2016
• End date: March 31, 2017
• Field of knowledge: Physical Sciences and Mathematics - Chemistry - Physical-Chemistry
• Principal Investigator: Sergio Emanuel Galembeck
• Grantee: Ana Paula de Lima Batista
• Host Institution: Faculdade de Filosofia, Ciências e Letras de Ribeirão Preto (FFCLRP). Universidade de São Paulo (USP). Ribeirão Preto , SP, Brazil

Abstract

Sequestration, activation, and catalytic transformations of carbon dioxide (CO2) have attracted much attention in last years, because of its increasing concentration in the atmosphere. The understanding of all these processes is essential for the development and improvement of new catalysts, materials and procedures associated with CO2 fixation. The current study intends to clarify, at the molecular level, aspects of the chemistry involved in the CO2 activation catalyzed by N-Heterocyclic carbene (NHCs) systems, organics and organometallics. Calculations using density functionals and wavefunction-based calculations will be combined with tools of analysis and interpretation of chemical bonds in order to provide a detailed study of the chemical and physical properties that drive the interaction of CO2 with the NHCs compounds.

Scientific publications

(9)

(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., 2022-04-07. (15/22203-6, 20/08553-2, 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, JAN 2017. (15/22203-6, 15/11714-0, 08/02677-0, 14/50265-3)

MENEZES DA SILVA, VITOR H.; DE LIMA BATISTA, ANA PAULA; NAVARRO, OSCAR; BRAGA, ATAUALPA A. C.. Theoretical study on selectivity trends in (N-heterocyclic carbene)-Pd catalyzed mizoroki-heck reactions: Exploring density functionals methods and molecular models. Journal of Computational Chemistry, v. 38, n. 28, p. 2371-2377, OCT 30 2017. (13/04813-6, 15/22203-6, 14/25770-6, 15/01491-3)

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, 2017. (15/22203-6, 13/25592-8, 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, JUN 7 2017. (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, JUN 12 2017. (15/22203-6, 15/11714-0, 08/02677-0, 14/50265-3)

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, JUL 2019. (15/22203-6, 15/26308-7, 17/12407-9, 15/11714-0, 13/25592-8)

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, NOV 2017. (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, JUL 2018. (15/22203-6, 15/11714-0, 15/26308-7)