A comprehensive study of structural, vibrational, electronic properties of celecoxib compound by density functional theory. (2022)

• Record Type: Journal Article
• Authors: Kumar Mishra, Amrit; Shukla, R.K.; Singh, Pramod K.
• Is Part Of: Materials today. Volume 49:Part 8(2022)
• Page Start: 3239
• Page End: 3244
• Publication Date: 2022
• Subjects: Docking -- Density functional theory -- Celecoxib -- UV–VIS -- MEP -- HOMO-LUMO; Materials science -- Congresses -- Periodicals; 620.1
• DOI: 10.1016/j.matpr.2020.12.288
• Languages: English
• ISSNs: 2214-7853

Abstract

Abstract: This paper describes the spectroscopic (FT-IR and UV–Visible), electronic, structural, vibrational properties of celecoxib compound using density functional theory. The optimized geometry structure of the titled molecule is explained by the method of B3LYP with 6–31 + G (d, p) basis set. We found that the simulated optimized geometry of the titled molecule is simulated to the experimental ones. The infrared spectrum of celecoxib compound is represented in the present work. The computational information about the organic molecule can be explained by the charge transfer properties, which is a computational tool for the precise quantum chemical calculations of space charge density distribution and HOMO-LUMO states. The transition states of celecoxib compound have explained by the time-dependent density functional theory (TD-DFT) which is observed by the UV–visible spectrum. Docking research [1] is a modeling method, with the help of docking method we can find out new drug and chemical behavior of the drug which is useful in the application purpose of the drug, the interaction between protein and legends provides the information of the binding energy and physical parameter like partition function, free energy, internal energy, entropy.