In the Presence of Silver Ion, DFT Chemical Reactivity Analysis of Biological MoleculesAuthor(s): Herlin Ray
The Becke three parameter Lee, Yang, and Parr functional, as well as the Pople 6-31G (d) and Los Alamos LANL2DZ basis sets, were used to investigate the silver ion oxidation process in several biological compounds using Density Functional Theory. The lowest energy molecular structure, molecular orbitals, and chemical reactivity characteristics were determined using this method. The oxidation process begins in the purine and pyrimidine bases, according to chemical hardness. In the biological molecule-silver ion complex, the electronic density distribution of frontier orbitals was investigated. The flow of electrons from the highest occupied molecular orbital to the lowest empty molecular orbital was clearly visible in this distribution, indicating an oxidation process.