Vibrational spectroscopic (FT-IR and FT-Raman) studies, HOMO–LUMO, NBO analysis and MEP of 6-methyl-1-({[(2E)-2-methyl-3-phenyl-prop-2-en-1-yl]oxy}methyl)-1,2,3,4-tetra-hydroquinazoline-2,4-dione, a potential chemotherapeutic agent, using density functional methods

摘要: 6-Methyl-1-({[(2E)-2-methyl-3-phenyl-prop-2-en-1-yl]oxy}methyl)-1,2,3,4-tetra-hydro quinazoline-2,4-dione was prepared via treatment of silylated 6-methylquinazoline-2,4-dione with bis-[(E)-2-methyl-3-phenylallyloxy]methane. FT-IR and FT-Raman spectra were recorded analyzed. The vibrational wavenumbers computed using DFT methods are assigned the help potential energy distribution method. first hyperpolarizability, infrared intensities Raman activities also reported. geometrical parameters title compound obtained from XRD studies in agreement calculated (B3LYP) values. stability molecule arising hyper-conjugative interaction charge delocalization has been analyzed NBO analysis. HOMO LUMO analysis used to determine transfer within molecule. MEP performed by B3LYP method it is evident that negative covers CO group positive region over phenyl ring NH group.