Fedorova Irina V, Krestyaninov Michael A, Safonova Lyubov P
G. A. Krestov Institute of Solution Chemistry of the Russian Academy of Sciences , 1 Akademicheskaya Street, Ivanovo 153045, Russia.
J Phys Chem A. 2017 Oct 12;121(40):7675-7683. doi: 10.1021/acs.jpca.7b05393. Epub 2017 Oct 4.
The structural and energetic characteristics of protic ionic liquids (PILs) based on ethyl-, diethyl-, or triethylammonium cations with anions of phosphorus, trifluoroacetic, or p-toluenesulfonic acids have been investigated by density functional theory calculations at the B3LYP/6-31++G(d,p) level of theory. As a result of the interaction between acid and alkylamine, the H-bonded molecular complexes or H-bonded ion pairs have been obtained. The increasing number of ethyl groups attached to the nitrogen atom of amine and H-bond donor ability of acid causes a stronger H-bonding interaction leading to the formation of ion pairs. For all systems, the proton transfer between ion pairs and molecular complexes has been examined. Solvation effects have been also investigated using the solvent polarizable continuum model (CPCM).
基于乙基铵、二乙铵或三乙铵阳离子与磷、三氟乙酸或对甲苯磺酸阴离子的质子离子液体（PILs）的结构和能量特性，已通过密度泛函理论计算在B3LYP/6-31++G(d,p)理论水平上进行了研究。由于酸与烷基胺之间的相互作用，得到了氢键分子复合物或氢键离子对。连接到胺氮原子上的乙基数量增加以及酸的氢键供体能力导致更强的氢键相互作用，从而形成离子对。对于所有体系，均研究了离子对与分子复合物之间的质子转移。还使用溶剂可极化连续介质模型（CPCM）研究了溶剂化效应。
