Computational analysis of vibrational spectroscopic properties and hyperpolarizability of silver adsorbed organic molecule, N,N' Dimethyl Urea Ninhydrin.

Abstract

The effect of adsorption of silver atoms to the nonlinear optical (NLO) active compound N,N' dimethyl urea ninhydrin (NDUN), has been analysed by computational methods. Single, double or triple silver atoms are added to the NDUN structure at an appropriate site and the geometry optimization, vibrational spectral and the natural bond orbital analyses, and hyperpolarizability calculations are done using B3LYP functional with LANL2DZ basis set. A comparison of IR spectra of the Ag-adsorbed NDUN (NDUN-Ag) is made to study the effect of the addition of silver atoms in the vibrational motions of the molecule. The NBO analysis gives an account of the interactions between atoms of the chosen molecule. The effect on NLO properties of NDUN is characterized by the polarizability, and the first and the second hyperpolarizability calculations.