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Vol. 33 No. 1 (2021): Vol 33 Issue 1

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Structural, Vibrational, Quantum Chemical Calculations, Thermal and Antimicrobial Studies on Sulphate Salt of 3-Nitroaniline

https://doi.org/10.14233/ajchem.2021.22966
S. Thangarasu
Department of Physics, School of Advanced Sciences, Kalasalingam Academy of Research and Education, Krishnankoil-626126, India
V. Siva
Condensed Matter Physics Laboratory, International Research Centre, Kalasalingam Academy of Research and Education, Krishnankoil-626126, India
S. Asath Bahadur
Condensed Matter Physics Laboratory, International Research Centre, Kalasalingam Academy of Research and Education, Krishnankoil-626126, India
S. Athimoolam
Department of Physics, Anna University, University College of Engineering, Nagercoil-629004, India

Corresponding Author(s) : S. Thangarasu

sthangarasu@gmail.com

Asian Journal of Chemistry, Vol. 33 No. 1 (2021): Vol 33 Issue 1

Abstract

In this work, bis(3-nitroanilinium) sulfate (3NASU) has been synthesized and crystallized successfully by solution growth combined with solvent evaporation technique. The studied salt, 3NASU molecular structure has been optimized with density functional theory (DFT) using B3LYP function and Hartree-Fock method with a 6-311++G(d,p) basis set. The geometrical parameters of 3NASU have been analyzed. The computed vibrational spectra were compared with experimental result which show appreciable agreement. Thermal stability of the crystal was analyzed with TGA/DTA and the melting points of the salt identified at 210 ºC. HOMO-LUMO energy calculations have shown the charge transfer within the molecule. The possible pharmaceutical/biological activity of the salts confirmed by the frontier molecular orbital (FMO) analysis have lower band gap value. The antimicrobial activity of grown crystals were tested against certain potentially threatening microbes.

Keywords

3-Nitroaniline Crystal structure DFT Vibrational assignments HOMO-LUMO Antimicrobial activity
Thangarasu, S., Siva, V., Asath Bahadur, S., & Athimoolam, S. (2020). Structural, Vibrational, Quantum Chemical Calculations, Thermal and Antimicrobial Studies on Sulphate Salt of 3-Nitroaniline. Asian Journal of Chemistry, 33(1), 231–239. https://doi.org/10.14233/ajchem.2021.22966
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