Nonlinear optical activity of piperazine-1,4-diium bis(sulfanilate) compound

Abstract

The present work investigates the NLO activity of the piperazine-1,4-diium bis(sulfanilate) molecule using density functionaltheory (DFT). The optimized molecular geometry and the vibrational wavenumber are calculated using DFT/B3LYP method with 6-311G (d,p) basis set.The possible hydrogen bonding interaction and charge delocalization are analyzed using natural bond orbital (NBO) analysis. Charge transfer interactionis identified using molecular electrostatic potential (MEP). Frontier molecular orbital (FMO) analysis illustrates that charge is transferred from sulfanilate anion and piperazinium cation. The electronic absorption transitions with different solvents are carried out by the time-dependent density functional theory (TD-DFT) method. The Fukui functional analysis is carried out to find the possible sites for the nucleophilic and electrophilic attack. The dipole moment (μ), mean polarizability (Δα), first order (β) and second order hyperpolarizability (γ) are calculated by DFT calculation. The NLO properties are relatively high when compared with urea, indicating the potential NLO application of PADSA.