Investigation of Propyphenazone Molecule by Quantum Chemical Methods

Authors : Hanifi KEBİROGLU, Öznur BÜYÜK, Niyazi BULUT

Pages : 40-48

Doi:10.54565/jphcfum.1184174

View : 17 | Download : 16

Publication Date : 2022-12-12

Article Type : Research Paper

Abstract :Computational chemistry approaches were used to manage the phenazone molecule. The phenazone molecule was optimized at the 3-21G insert ignore into journalissuearticles values(d); level. The structural parameters were investigated. IR and NMR techniques, which are spectroscopic approaches, were used to determine the structure. The highest occupied molecular orbital insert ignore into journalissuearticles values(HOMO); energy, the lowest unoccupied molecular orbital insert ignore into journalissuearticles values(LUMO); energy, hardness insert ignore into journalissuearticles values(η);, softness insert ignore into journalissuearticles values(σ);, chemical potential insert ignore into journalissuearticles values(μ);, electronegativity insert ignore into journalissuearticles values(χ);, electrophilicity index insert ignore into journalissuearticles values(ω);, nucleophilicity index insert ignore into journalissuearticles values(ε);, the electron accepting power insert ignore into journalissuearticles values(ω+);, electron-donating power insert ignore into journalissuearticles values(ω-);, and polarizability of the propyphenazone molecule were investigated. NMR spectra for 1H and 13C, as well as UV-Vis spectra, were obtained. HOMO-LUMO and molecular electrostatic potential insert ignore into journalissuearticles values(MEP); analyses were carried out. The theoretical calculations for the molecular structure and spectroscopy were done using the Gaussian 09 software with HF and 3-211G insert ignore into journalissuearticles values(d); basis set calculations. The GaussSum 3 software was used to compute the density of state insert ignore into journalissuearticles values(DOS);.
Keywords : Propyphenazone, HF, FTIR, UV, NMR, HOMO, LUMO, DOS