The biologically active compound 2,4,6-tri(propan-2-yl)benzenesulfonyl chloride has been investigated by utilizing both (FT-IR, Raman, UV–Vis, and proton and carbon NMR) experimental and (DFT and TD-DFT) theoretical techniques in this work. DFT has been used with B3LYP and basis set 6-311++ G(d,p) toward deriving molecular geometrical structure, vibrational frequencies. Frontier molecular orbital (FMO) and Ultra violet-Vis analysis of the headline compound with solvent effect have been investigated by TD-DFT/M062X method. The ¹H, ¹³C nuclear magnetic resonance (NMR) chemical shift of the headline compound was calculated and these results compare to experimental data. The electrostatic potential with various solvent effects was portrayed to know the nucleophilic and electrophilic regions. Intra-molecular associates have been explained utilizing NHO, NLMO, and NBO analysis. The Mulliken charge analysis of the headline compound has also been investigated. Electron localization function (ELF) analysis gave details regarding the Pauli exchange repulsion effect in the electron of the molecule. The QSAR, Bioactive score prediction studies supported the developing biological activities of the headline compound. Finally, molecular docking is examined to detect the antidepressant activity of the heading compound.

生物活性化合物 2,4,6-三（丙-2-基）苯磺酰氯已通过利用（FT-IR、拉曼、UV-Vis 和质子和碳 NMR）实验和（DFT 和 TD- DFT）在这项工作中的理论技术。DFT 已与 B3LYP 和基组 6-311++ G(d,p) 一起用于推导分子几何结构和振动频率。采用 TD-DFT/M062X 方法研究了具有溶剂效应的标题化合物的前沿分子轨道 (FMO) 和紫外可见分析。1^小时，¹³计算了标题化合物的 C核磁共振 (NMR) 化学位移，并将这些结果与实验数据进行了比较。描绘了具有各种溶剂效应的静电势，以了解亲核和亲电区域。已经使用 NHO、NLMO 和 NBO 分析解释了分子内关联。还研究了标题化合物的 Mulliken 电荷分析。电子定位函数 (ELF) 分析详细介绍了分子电子中的泡利交换排斥效应。QSAR，生物活性评分预测研究支持了标题化合物的发展生物活性。最后，检查分子对接以检测标题化合物的抗抑郁活性。