TY - JOUR AU - Thangarasu, Subramanian AU - Siva, Vadivel AU - Athimoolam, Shunmuganarayanan AU - Asath Bahadur, Sultan PY - 2021/04/16 Y2 - 2024/03/29 TI - Synthesis, Spectroscopic Studies, Antimicrobial Activity and Computational Calculations on 3-Nitroanilinium Dihydrogen Phosphate JF - Asian Journal of Chemistry JA - ajc VL - 33 IS - 5 SE - Articles DO - 10.14233/ajchem.2021.23086 UR - https://asianpubs.org/index.php/ajchem/article/view/33_5_22 SP - 1099-1106 AB - <p style="text-align: justify;">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 ÂșC. 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.</p> ER -