A quaternary ammonium compound, 4-methyl-benzyl ammonium chloride hemihydrate was synthesized and structural and electronic properties were analysed using vibrational spectra and density functional theory calculations. NBO analysis was performed to elucidate the various orbital overlaps resulting in the charge transfer interaction causing stabilization. The nature and strength of the typical non-covalent interactions were analysed using Hirshfeld surface analysis, Atoms in Molecules and reduced density gradient analyses. Molecular docking analysis was carried out to investigate the anti microbial activity which is prominent in systems with increased extent of hydrogen bonding effect.

合成了季铵化合物4-甲基-苄基氯化铵半水合物，并使用振动光谱和密度泛函理论计算分析了结构和电子性质。进行了NBO分析以阐明各种轨道重叠，从而导致电荷转移相互作用而引起稳定。使用Hirshfeld表面分析，分子中的原子和降低的密度梯度分析法分析了典型非共价相互作用的性质和强度。进行了分子对接分析以研究在具有增加的氢键作用程度的系统中突出的抗微生物活性。