Quantum chemical computations of π-exTTFs (tetra ketones and tetra substituted) by DFT approach

Abstract

Using density functional theory technique in the B3LYP approximation and 6-31G (d,p) basis set, the molecular structural parameters and of tetra ketones and tetra substituted 1-4 have been investigated. The equilibrium geometries, electronic properties, bonding behavior, stability and active sites of title compounds have been studied. The stability of the molecules arising from hyper-conjugative interaction and charge delocalization has been analyzed using NBO analysis. According to the MEP analysis, negative region (red) is mainly over the carbonyl of ketone function showing large activity. The calculated first hyperpolarizability of the title compounds is greater than that of the standard NLO material urea in compounds 2 and 4 and they are attractive objects for future studies of nonlinear optical properties.