Abstract

The results of quantum-chemical calculations of the structure and energy of the hydrophobic ionic liquids derivatives of symmetric 1,3-dialkylbenzimidazole bromide salts using the hybrid functional B3LYP are reported. Natural bond orbital analysis has been used to evaluate the hydrogen bonds parameters. Heat capacity of the substances and their phase behavior were determined by DSC.

中文翻译：

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1,3-二烷基苯并咪唑溴盐衍生离子液体的热力学特性

摘要

报道了使用杂化官能团B3LYP对对称1,3-二烷基苯并咪唑溴化物盐的疏水性离子液体衍生物的结构和能量进行量子化学计算的结果。自然键轨道分析已用于评估氢键参数。物质的热容量及其相行为通过DSC确定。