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Vol. 33 No. 5 (2021): Vol 33 Issue 5, 2021

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Synthesis, Spectroscopic Studies, Antimicrobial Activity and Computational Calculations on 3-Nitroanilinium Dihydrogen Phosphate

https://doi.org/10.14233/ajchem.2021.23086
Subramanian Thangarasu
Department of Physics, School of Advanced Sciences, Kalasalingam Academy of Research and Education, Krishnankoil-626126, India ; Condensed Matter Physics Laboratory, International Research Centre, Kalasalingam Academy of Research and Education, Krishnankoil- 626126, India
Vadivel Siva
Department of Physics, School of Advanced Sciences, Kalasalingam Academy of Research and Education, Krishnankoil-626126, India ; Condensed Matter Physics Laboratory, International Research Centre, Kalasalingam Academy of Research and Education, Krishnankoil- 626126, India
Shunmuganarayanan Athimoolam
Department of Physics, University College of Engineering Nagercoil, Nagercoil-629004, India
Sultan Asath Bahadur
Department of Physics, School of Advanced Sciences, Kalasalingam Academy of Research and Education, Krishnankoil-626126, India ; Condensed Matter Physics Laboratory, International Research Centre, Kalasalingam Academy of Research and Education, Krishnankoil- 626126, India

Corresponding Author(s) : Subramanian Thangarasu

sthangarasu@gmail.com

Asian Journal of Chemistry, Vol. 33 No. 5 (2021): Vol 33 Issue 5, 2021

Abstract

3-Nitroanilinium dihydrogen phosphate (3NADP) has been synthesized and crystallized successfully using the method of solvent evaporation solution growth. The molecular structure has been optimized and geometrical parameters of 3NADP also have been analyzed using B3LYP function with density functional theory (DFT) and Hartree-Fock (HF) methods with a 6-311++G(d,p) basis set. The comparison between computed vibrational spectra and experimental result shows an appreciable agreement. The thermal stability of 3NADP crystal was analyzed using TG/DTA and the melting point was identified at 209 ºC. The properties like electronegativity, chemical hardness, electrophilicity index and chemical potential of the crystal were determined through HOMO-LUMO study. Lower band gap value obtained in frontier molecular orbital analysis and favours the possible biological activity of 3NADP. The grown crystals was also screened for the antimicrobial activity against some specific potentially threatening microbes.

Keywords

3-Nitroanilinium dihydrogen phosphate Vibrational analysis Antimicrobial activity Population analysis
Thangarasu, S., Siva, V., Athimoolam, S., & Asath Bahadur, S. (2021). Synthesis, Spectroscopic Studies, Antimicrobial Activity and Computational Calculations on 3-Nitroanilinium Dihydrogen Phosphate. Asian Journal of Chemistry, 33(5), 1099–1106. https://doi.org/10.14233/ajchem.2021.23086
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