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Quantum Chemical Studies on 3-Nitroanilinium Trichloroacetate

https://doi.org/10.14233/ajchem.2018.20971
T. Kavitha
Department of Physics, Arasu Engineering College, Kumbakonam-612 501, India
G. Pasupathi
PG and Research Department of Physics, AVVM Sri Pushpam College (Autonomous), Poondi, Thanjavur-613 503, India
M.K. Marchewka
Institute of Low Temperature and Structure Research, Polish Academy of Sciences, 50-950, Wroclaw, 2, P.O Box 937, Poland
G. Anbalagan
Department of Nuclear Physics, University of Madras, Guindy Campus, Chennai-600 025, India
N. Kanagathara
Department of Physics, Saveetha School of Engineering, Saveetha University, Thandalam, Chennai-602 105, India

Corresponding Author(s) : N. Kanagathara

kanagathaara@gmail.com; kanagathara23275@gmail.com

Asian Journal of Chemistry, Vol. 30 No. 1 (2018): Vol 30 Issue 1

Abstract

The organic single crystals of 3-nitroanilinium trichloroacetate have been grown from water solvent by using slow evaporation technique. Single crystal X-ray diffraction studies confirmed that the grown crystal is built up of 3-nitroanilinium cations and trichloroacetate anions. It is also found that the crystal crystallizes in monoclinic crystal system with space group P2(1) and the lattice parameters are obtained as a = 8.4618(5) Å, b = 6.4401(4) Å, c = 11.6623(8) Å and Z = 2. DFT-B3LYP/6-311++G(d,p) basis set is used to study the molecular structure of 3-nitroanilinium trichloroacetate. The existence of hydrogen bonding has been analyzed. The vibrational assignments and analysis of 3-nitroanilinium trichloroacetate have been performed and proved the existence of good correlation between the scaled theoretical and experimental wavenumbers. Natural bond orbital analysis have been carried out to study the stability of molecule. Frontier molecular orbital analysis has been done and discussed.

Keywords

3-Nitroanilinium trichloroacetate Hydrogen bond HOMO-LUMO Natural bond orbital
Kavitha, T., Pasupathi, G., Marchewka, M., Anbalagan, G., & Kanagathara, N. (2017). Quantum Chemical Studies on 3-Nitroanilinium Trichloroacetate. Asian Journal of Chemistry, 30(1), 171–178. https://doi.org/10.14233/ajchem.2018.20971
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