Structural and vibrational spectral contributions to the nonlinear optical properties of 2-Amino-3-nitropyridinium 4-hydroxybenzenesulfonate: A DFT study

Abstract

Theoretical studies on the optimized molecular geometry, vibrational spectra, frontier molecular orbitals of the title compound, 2-amino-3-nitropyridinium 4-hydroxybenzenesulfonate was carried out using Gaussian ’09 program at density functional theory level. The second order interactions of Lewis and non-Lewis orbitals which quantifies the charge transfer interaction and stability was studied using natural bond orbital theory. Fourier transform infrared and Fourier transform Raman studies were carried out and vibrational contribution to each normal mode was assessed by potential energy distribution. The electronic properties and chemical activity were studied by natural atomic charges, molecular electrostatic potential mapping and frontier molecular orbital analysis. The active frontier molecular orbitals contributing to the electronic transitions were identified. Dipole moment and second order polarizability was evaluated and the existence of nonlinear optical properties have been confirmed.