Sathyanarayanamoorthi, V (2016) DFT analysis and spectral characteristics of Celecoxib a potent COX-2 inhibitor. Journal of Molecular Structure, 1121. pp. 16-25. ISSN 0022-2860

[thumbnail of 8.pdf] Text
8.pdf - Published Version
Download (1MB)

Abstract

Extensive quantum mechanical studies are carried out on Celecoxib (CXB), a new generation drug to
understand the vibrational and electronic spectral characteristics of the molecule. The vibrational frequencies of CXB are computed by HF and B3LYP methods with 6-311þþG (d, p) basis set. The theoretical
scaled vibrational frequencies have been assigned and they agreed satisfactorily with experimental FT-IR
and Raman frequencies. The theoretical maximum wavelength of absorption of CXB are calculated in
water and ethanol by TD-DFT method and these values are compared with experimentally determined
lmax values. The spectral and Natural bonds orbital (NBO) analysis in conjunction with spectral data
established the presence of intra molecular interactions such as mesomeric, hyperconjugative and steric
effects in CXB. The electron density at various positions and reactivity descriptors of CXB indicate that the
compound functions as a nucleophile and establish that aromatic ring system present in the molecule is
the site of drug action. Electronic distribution and HOMO e LUMO energy values of CXB are discussed in
terms of intra-molecular interactions. Computed values of Mulliken charges and thermodynamic
properties of CXB are reported.

Item Type: Article
Uncontrolled Keywords: Celecoxib DFT analysis Spectral and NBO studies Thermodynamic properties
Divisions: PSG College of Arts and Science > Department of Physics
Depositing User: Mr Team Mosys
Date Deposited: 06 Apr 2023 06:26
Last Modified: 06 Apr 2023 06:26
URI: http://ir.psgcas.ac.in/id/eprint/1855

Actions (login required)

View Item
View Item
Altmetric