SYNTHESIS AND CHARACTERIZATION OF A NEW COMPOUND 4-(2-CHLOROBENZYL)IMIDAZO[1,2-a] QUINAZOLIN-5(4H)-ONE: DFT STUDY, CRYSTAL STRUCTURE, MEP, AND HOMO–LUMO VALUES.

Quinazolinones and their derivatives are an important class of broad-spectrum pharmacodynamic groups with a wide range of pharmacological activities. We designed and synthesized the new 4-(2-chlorobenzyl)imidazole[1,2-a]quinazolin-5(4H)-one compound and used ¹H and ¹³C NMR, FTIR spectroscopy and MS to determine its structure. In addition, the structure of the single crystal is confirmed using X-ray diffraction. The optimal structure of the compound is calculated by DFT using the B3LYP functional group (based on 6-311G(2d,p)) and compared with the structure determined by X-ray diffraction. The results show that the crystal structure determined by X-ray diffraction is consistent with the molecular structure optimized using DFT. [ABSTRACT FROM AUTHOR]