Physicochemical properties of the three series of task-specific ILs formed from methyl pyridinium [MPy]⁺, phenyl diazenyl methyl pyridinium [DMPy]⁺ and functionalized diazenyl methyl pyridinium [X−DMPy]⁺ (X: NH₂, OH, OCH₃, CH₃, C₂H₅, H, F, CHO, CN and NO₂) cations and benzoate ([Y1]^-), benzenesulfonate ([Y2]^-), nitrate ([Y3]^-) and tetra fluoroborate ([Y4]^-) anions were investigated using density functional theory (DFT) calculations at M06-2X/AUG–cc–pVDZ level of theory. For the introduced task-specific ILs the structural parameters, energetic, electronic and topological characteristics were calculated and discussed using electrostatic maps and indexes of NBO, QTAIM, ECW and NCI. The effect of the type of anions, functional group, variation of the substituents on the functional group at cationic part on the interaction energy as well as some of their physical, chemical and optical properties are taking into account.

由甲基吡啶 [MPy] ⁺、苯基二氮甲基吡啶 [DMPy] ⁺和功能化二氮甲基吡啶 [X−DMPy] ⁺ (X: NH ₂ , OH, OCH ₃ , CH ₃、C ₂ H ₅、H、F、CHO、CN和NO ₂ )阳离子和苯甲酸盐([Y1] ^- )、苯磺酸盐([Y2] ^- )、硝酸盐([Y3] ^- )和四氟硼酸盐([Y4 ] ^-) 在 M06-2X/AUG–cc–pVDZ 理论水平下使用密度泛函理论 (DFT) 计算研究了阴离子。对于引入的特定于任务的 IL，使用 NBO、QTAIM、ECW 和 NCI 的静电图和索引计算和讨论了结构参数、能量、电子和拓扑特征。考虑了阴离子类型、官能团、阳离子部分官能团取代基的变化对相互作用能的影响以及它们的一些物理、化学和光学性质。