Hyperpolarizability, Homo-Lumo and Hirshfeld Surface Analysis on Bis Melaminium Silver (I) Nitrate
N. Kanagathara, R. Usha, R. Gowri Shankar Rao
A semi-organic nonlinear optical single crystal of Bis Melaminium Silver (I) Nitrate (BMSN) crystallizes under a triclinic system with space group P-1. Calculations of second‐order molecular NLO properties of the title molecule has been carried out using B3LYP level of theory at 6- 311++G(d,p) basis set implemented in the Gaussian 09 package. Ground state structure optimization of the molecule under study was carried out by DFT method. The first order hyperpolarizability (βtotal) reveals the microscopic nonlinear optical behaviour of the crystal with non zero values. Optical absorption spectrum has been investigated and calculated HOMO-LUMO energies showed that charge transfer occurs within the molecule. Further the percentage of intermolecular interaction contributing to the Hirshfeld surface in the title compound has been studied by Hirshfeld surface analyses with 2D fingerprint plots.
Keywords: DFT; Hirshfeld surface; HOMO and LUMO analysis; NBO analysis