S. Gandhi, Rajesh D. Modh, U. H. Patel
Sep 3, 2020
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Journal
Molecular Crystals and Liquid Crystals
Abstract
Abstract A novel quinazoline derivative, 3-[2-(3, 4-Dimethoxy phenyl)-ethyl]-2-methyl-3H quinazoline-4-one has been synthesized and characterized by FTIR, NMR, and single crystal X-ray diffraction technique. The molecular stability is mainly due to weak but collective contributions of significant intra and inter molecular C–H…O, C–H…N, C–O… π, and π–π hydrogen bond interactions and those interactions quantified by Hirshfeld surface analysis. The molecular geometry has been optimized using the B3LYP/DFT method. The electrostatic potential map, nonlinear optical properties, NBO analysis, and potential energy scan are also described. Molecular docking study carried out between quinazoline derivative and antimicrobial receptor proteins.