Gas Contaminants Capturing by Carbonic Anhydrase Catalyst:A Quantum Mechanical Approach

Carbonic anhydrase is a member of ubiquitous metalloenzymes family which is able to convert carbon dioxide to bicarbonate ion in presence of water by some covalent reactions. Since carbon dioxide plays role as a greenhouse gas, the present study is supposed to study this contaminant removal using HF (Hartree-Fock) and DFT (Density Functional Theory) methods. All HF calculations were performed with 3-21G basis set and DFT calculations were performed via UB3LYP/6-31G* computational level. As the study is based on central atom changing, we have dealt to use Co2+ as a tetrahedrally coordinated cation.