Open AccessXrd, Quantum Chemical, Vibrational, Thermal and Antifungal Activity Analysis on 3-Nitroanilinium Hydrogen Oxalate
Author(s) -
S. Thangarasu,
V. Siva,
S. Athimoolam,
S. Asath Bahadur
Publication year - 2019
Publication title -
international journal of engineering and advanced technology
Language(s) - English
Resource type - Journals
ISSN - 2249-8958
DOI - 10.35940/ijeat.a1173.1291s419
Subject(s) - basis set , homo/lumo , chemistry , crystal (programming language) , quantum chemical , oxalate , density functional theory , solvent , molecular orbital , computational chemistry , molecule , inorganic chemistry , organic chemistry , computer science , programming language
3-nitroanilinium hydrogen oxalate has been crystallized successfully by solvent evaporation method. Optimized molecular geometrical parameters and the vibrational assignments of 3NAOX has been calculated by using Hartree-Fock (HF) and density functional method (B3LYP) with 6-311++G (d, p) basis set. The computational analysis showed good agreement with the experimental data. The energy and various parameters were obtained by HOMO–LUMO plot. The apparent pharmaceutical/biological activity of the salt confirmed by lower band gap value obtain from the Frontier Molecular Orbital (FMO) analysis. Thermal properties of 3NAOX were analyzed by TGA/DTA. The grown crystals were involved in an antimicrobial activity against certain potentially threatening microbes which shows that grown crystal screened the bacteria.