《Table 2 Interaction energies of ILs-DCM》

  提示：宽带有限、当前游客访问压缩模式

本系列图表出处文件名：随高清版一同展现

《咪唑类离子液体高效吸收二氯甲烷（英文）》

1. 获取 高清版本忘记账户？点击这里登录

1. 下载图表忘记账户？点击这里登录

To further uncover the absorption mechanism of DCM by ILs，the interactions between cations or anions and DCM were investigated by quantum chemistry calculations at the level of B3LYP/6-311++G**with Gaussian 09 software.The interaction structures of cation，anion and IL-DCM were adjusted to the optimum structure and interaction energies of cations，anions and IL-DCM were displayed in Tables 2 and 3.The total interaction energies of[Bmim][SCN]，[Bmim][DCA]，[Bmim][BF4]，[Bmim][PF6]，[Bmim][NTf2]with DCM were–48.82，–45.31，–42.18，–41.26，–32.14 kJ/mol，respectively，followingtheorderof[Bmim][SCN]>[Bmim][DCA]>[Bmim][BF4]>[Bmim][PF6]>[Bmim][NTf2]，which was in good agreement with the order of the absorption performance of imidazolium-based ILs.According to the results of optimum structure between[Bmim][SCN]and DCM，the distances of H and N（0.203 nm）is shorter than Van der Waals distance of 0.267 nm between[SCN]–and DCM[32].Furthermore，it showed that anion had a stronger interaction with DCM considering monomer interaction energies，because of hydrogen bonds between anion and DCM.And it further confirms that the anions had a primary effect on the absorption performance and the optimum interaction structure showed in Fig.8.