Theoretical study on the structure and cation-anion interaction of triethylammonium chloroaluminate ionic liquid
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- 作者：Xinghua Liua ; Shuyuan Lia ; b ; syli@cup.edu.cn" class="auth_mail" title="E-mail the corresponding author ; Daxi Wanga ; b ; wdxi@cup.edu.cn" class="auth_mail" title="E-mail the corresponding author ; Yue Maa ; b ; Xiaoyan Liua ; Mengmeng Ningc
- 关键词：Chloroaluminate IL ; Cation&ndash ; anion interaction ; Hydrogen bond ; Van der Waals interaction ; DFT
- 刊名：Computational and Theoretical Chemistry
- 出版年：2015
- 出版时间：1 December 2015
- 年：2015
- 卷：1073
- 期：Complete
- 页码：67-74
- 全文大小：2205 K
文摘
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Five stable structures of cation–anion pair for chloroaluminate IL were obtained.
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Multiple H-bonds were characterized between the ion pairs.
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The average dispersion energy accounts for 10% of total interaction energy.
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The interaction is co-determined by H-bond and Van der Waals interaction.