Open AccessStructural, Vibrational, Quantum Chemical Calculations, Thermal and Antimicrobial Studies on Sulphate Salt of 3-Nitroaniline
Author(s) -
S. Thangarasu,
V. Siva,
S. Asath Bahadur,
S. Athimoolam
Publication year - 2020
Publication title -
asian journal of chemistry/asian journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.145
H-Index - 34
eISSN - 0975-427X
pISSN - 0970-7077
DOI - 10.14233/ajchem.2021.22966
Subject(s) - chemistry , homo/lumo , density functional theory , molecule , salt (chemistry) , basis set , band gap , computational chemistry , molecular orbital , crystal (programming language) , nitroaniline , organic chemistry , materials science , optoelectronics , computer science , programming language
In this work, bis(3-nitroanilinium) sulfate (3NASU) has been synthesized and crystallized successfullyby solution growth combined with solvent evaporation technique. The studied salt, 3NASU molecularstructure has been optimized with density functional theory (DFT) using B3LYP function andHartree-Fock method with a 6-311++G(d,p) basis set. The geometrical parameters of 3NASU have beenanalyzed. The computed vibrational spectra were compared with experimental result which showappreciable agreement. Thermal stability of the crystal was analyzed with TGA/DTA and the meltingpoints of the salt identified at 210 ºC. HOMO-LUMO energy calculations have shown the chargetransfer within the molecule. The possible pharmaceutical/biological activity of the salts confirmedby the frontier molecular orbital (FMO) analysis have lower band gap value. The antimicrobial activityof grown crystals were tested against certain potentially threatening microbes.