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Vol. 35 No. 10 (2023): Vol 35 Issue 10, 2023

Copyright (c) 2023 B. YOGESWARI, S. DEIVANAYAKI, A. SAJITHA BANU, E. JAYANTHI

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Quantum Chemical Studies on Structural, Spectral and Frontier Molecular Orbital Analysis of Indometacin in Aqueous Phases

https://doi.org/10.14233/ajchem.2023.28190
B. YOGESWARI
Department of Physics, Sri Eshwar College of Engineering (Autonomous), Coimbatore-641202, India
https://orcid.org/0000-0002-7700-9199
S. DEIVANAYAKI
Department of Physics, Sri Ramakrishna Engineering College (Autonomous), Coimbatore-641022, India
https://orcid.org/0000-0003-3963-1574
A. SAJITHA BANU
Department of Physics, PSNA College of Engineering and Technology (Autonomous), Dindigul-624622, India
https://orcid.org/0000-0003-4416-1781
E. JAYANTHI
Department of Chemistry, Kongunadu Arts and Science College (Autonomous), Coimbatore-641029, India
https://orcid.org/0000-0001-9794-0143

Corresponding Author(s) : B. YOGESWARI

yogeshwari.b@sece.ac.in

Asian Journal of Chemistry, Vol. 35 No. 10 (2023): Vol 35 Issue 10, 2023

Abstract

Density functional theory computations were done by using 6-31G(d) basis set in order to check out the solubility of indometacin in polar and non-polar solvents such as water, ethanol, acetone and diethyl ether, respectively. The quantum chemical parameters of indometacin in gaseous as well as in aqueous phases were calculated. The most stable structure (indometacin in water; IM-W) was found to be more stable with respect to the least stable complex (indometacin in diethyl ether; IM-D) by 3.14 Kcal/mol. The zero-point vibrational energy of indometacin in gas phase was found to be 197.731 Kcal/mol. The fundamental vibrational modes of indometacin were assignment and analyzed at B3LYP/6-31G(d) level of theory. The HOMO–LUMO analysis of indometacin showed that its HOMO is concentrated at its indole ring and LUMO is at its chlorophenyl group. The charge density distribution of indometacin was investigated through the molecular electrostatic potential map.

Keywords

Indometacin Self-consistent reaction field theory Vibrational modes HOMO-LUMO Molecular electrostatic potential
YOGESWARI, B., DEIVANAYAKI, S., BANU, A. S., & JAYANTHI, E. (2023). Quantum Chemical Studies on Structural, Spectral and Frontier Molecular Orbital Analysis of Indometacin in Aqueous Phases. Asian Journal of Chemistry, 35(10), 2498–2508. https://doi.org/10.14233/ajchem.2023.28190
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