Simulated CTA-Anion Complexes at MP2 level

Data were generated using Gaussian 16, applying the ONIOM (Our own N-layered Integrated molecular orbital and molecular mechanics) approach with second-order Møller–Plesset perturbation theory (MP2) and the Polarizable Continuum Model (PCM) to simulate water as an implicit solvent. The geometries of cetyltrimethylammonium ion paired with bisulfate, nitrate, and methyl sulfonate anions were optimized. Vibrational frequencies and infrared spectra were computed from equilibrium geometries. The ONIOM total energy was tracked for displaced ion pairs relative to the optimized structure.本数据集的所有数据均通过高斯16（Gaussian 16）程序生成，采用ONIOM（Our own N-layered Integrated molecular orbital and molecular mechanics）方法结合二阶莫勒-普莱塞特微扰理论（second-order Møller–Plesset perturbation theory，MP2）与可极化连续介质模型（Polarizable Continuum Model，PCM），以水作为隐性溶剂进行模拟。针对分别与硫酸氢根、硝酸根及甲磺酸根阴离子配对的十六烷基三甲基铵离子，我们对其几何构型完成了结构优化。基于平衡几何构型计算得到振动频率与红外光谱。针对相较于优化后结构发生位移的离子对，我们追踪了其ONIOM总能量。