Volume VI Issue III July-September 2026

Name of Author : M. Libina Blessy, D. Aruldhas

Title of the paper : Analyzing the Structural and Nonlinear Optical Properties of 3-Methyl-2-Aminopyridinium 2-Hydroxy-5-Sulfobenzoate Single Crystal

Abstract: This study uses a spectroscopic theoretical quantum chemistry technique to analyze the structure of 3-methyl-2-aminopyridinium 2-hydroxy-5-sulfobenzoate. On the basis of optimal geometry, chemical reactivity and intermolecular hydrogen bonding, the basic structural features of 3-methyl-2-aminopyridinium 2-hydroxy-5-sulfobenzoate have been investigated. To determine the most reactive site and the charge transfer that occurs within the molecules, HOMO-LUMO analysis was carried out. Besides, the intermolecular interactions have been inquired and revealed by NBO analysis. The molecular electrostatic potential surface map, which additionally identifies the nucleophilic and electrophilic region or sites was used to anticipate the overall image of the accumulation of charges on individual molecule atoms. To show the non-linear optical active nature of the material hyperpolarizability calculations were carried out. The lower energy gap indicates eventual charge transfer interaction taking place within the molecule and high value of polarizability shows more NLO active nature of title compound.

Keywords : NBO, HOMO, LUMO, NLO, MEP

DOI :

Page No. : 15-21