The structural parameters of 1-hexadecyl-3-methylimidazolium chloride (C₁₆MImCl) were computed using B3LYP level of density functional theory. Presence of water of hydration was theoretically studied and rationalized using TG and FTIR heating experiments. Conformation analysis using Raman spectroscopy suggested that C₁₆MImCl exist as a trans conformer. XRD analysis revealed that C₁₆MImCl is a crystalline solid with crystallite size of 37.8 nm. Crystalline phase transition to smectic phase was observed in DSC analysis with enthalpy of 21.2 kJ/mol. The binding energy of 371.1 kJ/mol indicate a higher stability for C₁₆MImCl, supported by thermal analysis (T_s = 296 °C) and frontier orbital gap value (4.09 eV). Thermal decomposition products of C₁₆MImCl were identified using pyrolysis GC-MS and the decomposition mechanism was established. Bimolecular nucleophilic substitution reactions (E_a = 122 ‐ 131 kJ/mol) were identified as the preferred pathway over the elimination route (E_a = 167.7 kJ/mol). Use of C₁₆MImCl as a template for copolymerization of aniline and pyrrole was also demonstrated.

使用密度泛函理论的B3LYP水平计算了1-十六烷基-3-甲基咪唑鎓氯化物（C ₁₆ MImCl）的结构参数。使用TG和FTIR加热实验对水合水的存在进行了理论研究和合理化。使用拉曼光谱的构象分析表明，C ₁₆ MImCl作为反式构象体存在。XRD分析表明，C ₁₆ MImCl是具有37.8nm的微晶尺寸的结晶固体。在DSC分析中观察到结晶相转变为近晶相，焓为21.2kJ / mol。371.1 kJ / mol的结合能表明C ₁₆ MImCl具有更高的稳定性，并通过热分析（T _s = 296°C）和前沿轨道间隙值（4.09 eV）。利用热解GC-MS鉴定了C ₁₆ MImCl的热分解产物，并建立了分解机理。双分子亲核取代反应（E _a  = 122-131 kJ / mol）被确定为消除途径（E _a  = 167.7 kJ / mol）的首选途径。还证明了使用C ₁₆ MImCl作为模板用于苯胺和吡咯的共聚。