Experimental and Computational Investigations on the Molecular Structure, Vibrational Spectra, Electronic Properties, FMO and MEP Analyses of 4,6-Bis(4-Fluorophenyl)-5,6-dihydropyrimidin-2(1H)-one: A DFT Insight

In the present work, 4,6-bis(4-fluorophenyl)-5,6-dihydropyrimidin-2(1h)-one was synthesized by condensation of (2e)-1,3-bis(4- fluorophenyl)prop-2-en-1-one with urea in a basic medium. the synthesized compound was characterized using ft-ir and 1h nmr spectroscopic techniques. to determine the molecular structure of the synthesized molecule some quantum chemical calculations were carried out by density functional theory (dft) at the b3lyp/6-311++g(d,p) level in gas phase, water and ccl4 solvents using gaussian-03 package. the optimized geometrical parameters, thermochemical parameters and global reactivity descriptors were computed. the frontier molecular orbital (fmo) and molecular electrostatic potential (mep) analyses were also performed to explore the reactivity of title molecule at the same level of theory. the vibrational frequencies of the title molecule were analysed and compared with the corresponding experimental data. the results show fair correlation between the calculated frequencies in gas phase and experimental frequencies. the effect of water and ccl4 solvents on vibrational frequencies and global chemical reactivity descriptors were also examined. the results show that polar solvent water decreased the carbonyl stretching frequency significantly, while other frequencies in water and ccl4 are slightly different than those in gas phase. in solvents, no significant change was observed on energy gap (δe) and global reactivity descriptors of the title molecule.