A DFT study on the absorption mechanism of vinyl chloride by ionic liquids
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- 作者：Haitao Suna ; sunhaitao1960@126.com" class="auth_mail" title="E-mail the corresponding author ; Bobo Caoa ; Qingqing Tiana ; Shuangyue Liua ; Dongmei Dua ; Zhimin Xueb ; zmxue@bjfu.edu.cn" class="auth_mail" title="E-mail the corresponding author ; Hui Fuc ; fuhui@upc.edu.cn" class="auth_mail" title="E-mail the corresponding author
- 关键词：Ionic liquids ; Vinyl chloride ; DFT ; Natural bond orbital
- 刊名：Journal of Molecular Liquids
- 出版年：2016
- 出版时间：March 2016
- 年：2016
- 卷：215
- 期：Complete
- 页码：496-502
- 全文大小：1137 K
文摘
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DFT method is employed to study the absorption mechanisms of VC by ILs.
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The absorptivity order: [TMGHPO2][BF4] > [Bmim][BF4] > [Bmim][PF6] > TMGL
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The absorption capacities are weakened by the intrinsic interactions in ILs.
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The existence of hydrogen bonds suggests that the absorption is a physical process.