TY - EJOUR
AU - Ghiasi, Mina
AU - Majdoddin, Nahal
AU - Esalati, Ebrahim
PY - 2024
DA - February
TI - Gas contaminants capturing by gamma-carbonic anhydrase catalyst: A quantum chemical approach
T2 - Iranian Journal of Catalysis
VL - 4
L1 - https://oiccpress.com/iranian-journal-of-catalysis/article/gas-contaminants-capturing-by-gamma-carbonic-anhydrase-catalyst-a-quantum-chemical-approach/
N2 - In this paper, we used quantum chemical approach to shed light on the catalytic mechanism of γ-carbonic anhydrase (γ-CA) to convert carbon dioxide to bicarbonate ion. Density functional theory (DFT) using B3LYP and UB3LYP functional and three split-valance including 6-31G*, 6-311G** and 6-311++G** basis sets were used to calculate the details of electronic structure and electronic energy of active and inactive forms of γ-CA enzyme active center, and complex between γ-CA and carbon dioxide. The catalytic mechanism involved the nucleophilic attack of cobalt bound hydroxide ion to CO2. In the following, the five coordinate cobalt complex as a transition state is formed and then the produced bicarbonate is displaced by a water molecule and give cobalt bound hydroxide for the next turn of catalysis. The activation energy barrier for this mechanism is about 7.9 kcal/mol.
IS - 3
PB - OICC Press
KW - density functional theory, Co2+., Catalyst, Carbon dioxide, γ-Carbonic anhydrase 
EN -