Quantum Chemical Calculations on Fentanyl Used as Potent Analgesic

Authors : Sümeyya SERİN, Tuğba UTKU, Gulsen KAYA

Pages : 62-75

Doi:10.46572/naturengs.1022735

View : 18 | Download : 11

Publication Date : 2021-12-18

Article Type : Research Paper

Abstract :This current study dealt with the quantum chemical analysis on fentanyl compound, which is a potent synthetic analgesic. First of all, the geometry optimizations were carried out via Density Functional Theory insert ignore into journalissuearticles values(DFT); and Hartree-Fock insert ignore into journalissuearticles values(HF); methods in both the gas and the water phase. The B3LYP functional and the HF method were used with the 6-31G insert ignore into journalissuearticles values(d,p); and 6-31++G insert ignore into journalissuearticles values(d,p); basis sets. Computed structural parameters were compared with the data available in the literature and consistent results were obtained for all four different methodologies. Charge distributions of each atom of fentanyl were obtained by Mulliken and natural population analysis. Accompanied by calculated molecular descriptors, the results of frontier molecular orbital insert ignore into journalissuearticles values(FMO); analysis and natural bond orbital insert ignore into journalissuearticles values(NBO); analysis were reported. Finally, molecular electrostatic potential insert ignore into journalissuearticles values(MEP); analysis has been performed to estimate reactive sites for electrophilic and nucleophilic attack. Total density, ESP, MEP, and contour maps were visualized at B3LYP/6-31++G insert ignore into journalissuearticles values(d,p); level of theory.
Keywords : Fentanyl, DFT, Atomic Charges, NBO, HOMO LUMO