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Xrd, Quantum Chemical, Vibrational, Thermal and Antifungal Activity Analysis on 3-Nitroanilinium Hydrogen Oxalate

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Authors: Department of Physics, Kalasalingam Academy of Research and Education, Krishnankoil-626 126, India and CondensedMatter Physics Laboratory, International Research Centre, Kalasalingam Academy of Research and Education, Krishnankoil-626 126, India., S. Thangarasu, V. Siva, Department of Physics, Kalasalingam Academy of Research and Education, Krishnankoil-626 126, India, and Condensed Matter Physics Laboratory, International Research Centre, Kalasalingam Academy of Research and Education, Krishnankoil-626 126, India,, S. Athimoolam, Department of Physics, University College of Engineering Nagercoil, Anna University, Nagercoil- 629 004, India., S. Asath Bahadur, Department of Physics, Kalasalingam Academy of Research and Education, Krishnankoil-626 126, India, and Condensed Matter Physics Laboratory, International Research Centre, Kalasalingam Academy of Research and Education, Krishnankoil-626 126, India.

Year

2019

Paper ID

1952

Status

Peer-reviewed

Abstract Read

~2 min

Abstract Words

115

Citations

1

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.

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  • 3-nitroanilinium hydrogen oxalate has been crystallized successfully by solvent evaporation method.

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References & Citation Signals

[1] DOI https://doi.org/10.35940/ijeat.a1173.1291s419 [2] Publisher https://doi.org/10.35940/ijeat.a1173.1291s419

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