Electronic and Nonlinear Optical Properties of l-Histidine on Silver: A Theoretical and Experimental Approach.

An investigation of the electrostatic interactions between histidine and silver have been analyzed using density functional theory (DFT). Variations in the structural parameters were identified to be significant at those atoms of histidine near the silver cluster. The shifting of frontier molecular orbitals, reduction in bandgap, molecular electrostatic potential (MEP), and overlap of natural bond orbitals (NBO) between silver and histidine have been theoretically calculated.