Vibrational Assignments, Homo-Lumo, NLO, NBO, MEP, Mulliken's Charge and Thermodynamical Parameter Analyses of M-Xylene-Alpha, Alpha - DIOL

Abstract

Xylene is used as a feedstock in the production of petrol. It is also found in small proportions in gasoline and jet fuel. It is extensively used as a thinner and solvent in paints, varnishes, adhesives and inks. A xylene mixture can be used to thin lacquers (a black resinous substance used a natural varnish) when slower drying is desired. Xylene is often used as a solvent in pesticides products. The majority (more than 90 percent) of mixed xylene isomers is used for blending into petrol and gasoline, and the rest in different solvent applications for the printing industry, pharmaceuticals, perfumes, fabricated items and pesticide formulations, to name a few. Xylene is also used in the preparation of individual isomers, which are often used in making certain types of plastics. By combining all these facts into account, the present investigation has been aimed to investigate the vibrational spectra of M-xylene-alpha, alpha –diol (MXAAD). Investigations have also been carried out to identify the HOMO-LUMO energy gap, NLO property (First-Hyperpolarizability), Molecular electrostatic potential (MESP), chemical hardness, chemical potential and delocalization activity of the electron clouds in the optimized molecular structure. All these investigations have been done on the basis of the optimized geometry by using density functional theory (DFT) B3LYP/6-31+G and B3LYP/6-311+G level.