Banca de DEFESA: IGOR ARAUJO LINS

Uma banca de DEFESA de MESTRADO foi cadastrada pelo programa.
DISCENTE : IGOR ARAUJO LINS
DATA : 05/07/2019
HORA: 14:00
LOCAL: Sala de Seminários
TÍTULO:

Theoretical Study of Hydrogen Abstraction Reactions of Methyl Formate by OH Radical 

PALAVRAS-CHAVES:

Theoretical Chemistry, Chemical Kinetics, Combustion, Density Functional Theory

PÁGINAS: 90
GRANDE ÁREA: Ciências Exatas e da Terra
ÁREA: Química
SUBÁREA: Físico-Química
ESPECIALIDADE: Química Teórica
RESUMO:

In this study, the structural, energetic and spectroscopic parameters were obtained for the stationary points generated by the hydrogen abstraction reaction of the methyl formate (CH3OCOH) by the radical OH, at M06-2X / maug-cc-pVTZ level of theory, validated after the construction of a benchmark. The classical barrier heights (V ‡) for R1 and R2 were 1.27 and 2.40 kcal.mol-1, respectively. In the chemical kinetic aspects, the thermal rate constants were obtained by the conventional transition state theory (TST) and by the canonical version of variational transition state theory with small-curvature tunneling (CVT/SCT), in the temperature range between 233 and 2500 K. The values obtained for the speed constants are in excellent agreement with those obtained experimentally.

MEMBROS DA BANCA:
Presidente - 2285902 - TIAGO VINICIUS ALVES
Interno - 1474625 - ROBERTO RIVELINO DE MELO MORENO
Interno - 1673526 - MARCOS MALTA DOS SANTOS
Externo à Instituição - ORLANDO ROBERTO NETO
Externo à Instituição - ANTONIO GUSTAVO SAMPAIO DE OLIVEIRA FILHO - USP