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_m and (Hº_m) is increase with increase in temperature for the structure.

中文翻译：

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通过量子化学计算得出2，4，4，6-三甲基苯磺酰氯（FTIR＆Raman）的分子结构和振动光谱

使用IR和拉曼光谱数据表征2，4，6-三甲基苯磺酰氯。2,4,6-三甲基苯磺酰氯（TMBS）的分子静电势表面在CH3 ⁺基团区域的正电势中已经可视化，并且两个氧原子中的大多数负电势具有强结合基团。HOMO和LUMO能量和电子电荷转移证实了局部反应性和全局反应性描述符。2，4，6-三甲基苯磺酰氯的速率常数显示出强烈的温度依赖性。还计算了分子静电势（MEP）以进行鉴定。像（Cº各种热力学性质的温度依赖性_P，M，Sº_米和（Hº_m）随着结构温度的升高而增加。