Molecules of benidipine: experimental and theoretical investigation

Abstract

In the search for a plausible mechanism for the photocatalytic degradation reaction of BEN, DFT reactivity descriptors were employed to have information about the most susceptible sites for hydroxyl radical attack. Subsequently, the lowest energy status was found out through geometric optimization via Gaussian 09 programme. This study aims to determine the most probable path for the product distribution of transition state complexes and OH radical interaction in gas phase and aqueous media. With the aim to determine the intermediates occurring at the reaction of transition state complexes degradation, geometric optimization of the reactant and transition status complexes were realized through semiempirical AM1 and PM3, ab initio Hartree-Fock HF/3-21G, HF/6-31G* and Density Functional Theory ( DFT) methods. Based on the Quantum mechanical calculation, all probable rate constants of reaction paths were calculated by using Transition State Theory (TST). The impact of water solvent was investigated by using COSMO as the solvation model.