Xrd, Quantum Chemical, Vibrational, Thermal and Antifungal Activity Analysis on 3-Nitroanilinium Hydrogen Oxalate
S. Thangarasu1, V. Siva2, S. Athimoolam3, S. Asath Bahadur4
1S. Thangarasu, Department of Physics, Kalasalingam Academy of Research and Education, Krishnankoil (Tamil Nadu), India.
2V. Siva, Department of Physics, Kalasalingam Academy of Research and Education, Krishnankoil (Tamil Nadu), India.
3S. Athimoolam, Department of Physics, University College of Engineering Nagercoil, Anna University, Nagercoil India.
4S. Asath Bahadur, Department of Physics, Kalasalingam Academy of Research and Education, Krishnankoil (Tamil Nadu), India.
Manuscript received on 24 November 2019 | Revised Manuscript received on 18 December 2019 | Manuscript Published on 30 December 2019 | PP: 319-323 | Volume-9 Issue-1S4 December 2019 | Retrieval Number: A11131291S419/19©BEIESP | DOI: 10.35940/ijeat.A1173.1291S419
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© The Authors. Blue Eyes Intelligence Engineering and Sciences Publication (BEIESP). This is an open access article under the CC-BY-NC-ND license (http://creativecommons.org/licenses/by-nc-nd/4.0/)
Abstract: 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.
Keywords: 3-Nitroaniline, Quantum Chemical Analysis, HOMO–LUMO, Antifungal Activity.
Scope of the Article: Thermal Engineering