Molecular structure and vibrational spectra of 2, 4, 6 -trimethylbenzene sulphonyl chloride (FTIR & Raman) by quantum chemical calculations

Abstract

The 2, 4, 6-trimethylbenzene sulphonyl chloride was characterized using IR and Raman spectral data. The molecular electrostatic potential surface of the 2,4,6-trimethylbenzene sulphonyl chloride (TMBS) has been visualized in electropositive potential in the region of the CH3⁺ group and most electronegative potential in the two oxygen atom has strong binding group. The HOMO and LUMO energies and electronic charge transfer confirms that local reactivity and global reactivity descriptors. The rate constant of 2, 4, 6-trimethylbenzene sulphonyl chloride shows strong temperature dependence. Molecular electrostatic potential (MEP) were also calculated for identification. Temperature dependence of various thermodynamic properties like (Cº_p,m, Sº_mand (Hº_m) is increase with increase in temperature for the structure.