三甲基苯基六氟磷酸铵离子液体结构性质的密度泛函研究

Study of DFT on structure property of trimethylphenylammonium hexafluorphosphate Ionic liquid

离子液体以其独特性质广受关注，人们对其潜在的利用价值做了大量的研究.本文采用密度泛函（DFT）B3LYP/6-31（d）的方法计算了三甲基苯基六氟磷酸铵离子液体的几何和电子结构，对比对了三种不同的优化结构.通过自然键轨道（NBO）分析，得到各原子的电荷分布，并用二阶微扰稳定化能分析了阴阳离子间相互作用.结果发现：阴离子分布在阳离子周围的三个区域，所有离子对中阴阳离子间有电荷的转移，且都存在多重氢键作用，阴阳离子间的电荷转移主要是通过LPF→σ＊C-H 相互作用.

Ionic Liquids（ILs）,duing to their unique properties and solvent capabilities, have aroused wide concern and much potential utility value investigation have been carried out. In this artical, the constitutive property have been calculated by density function theory（DTF） B3LYP at 6-31G＋（d） level for the ionic liquid trimethylphenylammonium hexafluorphosphate（[PhNMe3][PF6]） and compared three different optimized structure. The assignment of atomic charge have been obtained by Natural Bond Orbital（NBO） analysis, and the interaction of anion-cation pair have been obtained by second-order perturbative energy analysis. The results show that the anionic distributed in the three areas around cation, the hydrogen bond existed between anion-cation pair, and some charges have transferred between the anion and cation mainly through the interaction of LPF→σ＊C-H.