MOLECULAR STRUCTURE, ELECTRONIC PROPERTIES AND VIBRATIONAL ANALYSIS OF 5-BROMOBENZENE 1, 3-DI CARBONITRILE

Abstract

The aromatic nitriles, being used as pharmaceuticals, liquid crystals, dyes and synthetic intermediates for agrochemicals and functional materials have been under investigation for a long time. In a recent study, scientists synthesized and studied the crystal structure of 5-Bromobenzene 1, 3-dicarbonitrile. Keeping various applications of aromatic nitriles in mind, quantum chemical calculations of energies, geometrical structure and vibrational wave numbers were carried out by DFT methods with 6-311++G(d,p) basis sets. A study on the electronic, dipole moment and frontier molecular orbital energies were also performed. HOMO and LUMO energy gap confirm the occurring of charge transformation in the molecule. The Frontier Molecular Orbital’s (FMO), Molecular Electrostatic Potential were studied. The theoretical IR spectra for the title compound has been also calculated. Molecular electrostatic potential surfaces have also been calculated to explore the reactive sites of the molecule under consideration.