SYNTHESIS AND DFT BASED QUANTUM CHEMICAL STUDIES OF 2-(3-BROMOPHENYL)-4-(4-BROMOPHENYL)-2,3-DIHYDRO-1H-1,5-BENZODIAZEPINE

Abstract

The 2-(3-bromophenyl)-4-(4-bromophenyl)-2,3-dihydro-1H-1,5-benzodiazepine has been synthesized by condensation of o-phenylenediamine with 3-(3-bromophenyl)-1-(4-bromophenyl)-prop-2-en-1-one (chalcone) in ethanol as a solvent. The structure of synthesized compound was characterized by using spectroscopic techniques. The optimized molecular geometry, vibrational spectra and geometrical parameters such as bond lengths, bond angles, mulliken atomic charges, dipole moment of synthesized compound are computed by Density Functional Theory (DFT) with employing B3LYP method at 6-311++G(d,p) basis set by using Gaussian-03 (W) package. The various thermochemical properties, global chemical reactivity descriptors, FMO analysis and molecular electrostatic potential (MEP) were also investigated at same level of theory. Theoretically computed vibrational frequencies of titled compound were compared with experimental FT-IR frequencies which show good agreement with experimental data.