己基乙二胺-TFS型质子化离子液体与水分子间氢键相互作用的研究

郑勋; 徐宇; 花儿

doi:10.11949/0438-1157.20190431

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己基乙二胺-TFS型质子化离子液体与水分子间氢键相互作用的研究

热力学 | 更新时间：2020-06-24

- 己基乙二胺-TFS型质子化离子液体与水分子间氢键相互作用的研究
- Water and hydrogen bonding study on protic ionic liquids composed of hexylethylenediamine cation and trifluoromethanesulfonate anion
- 化工学报 2019年70卷第S2期页码：85-93
- 作者机构：
  
  1.北方民族大学化学与化学工程学院，宁夏银川 750021
  2.北方民族大学国家民委化工技术基础重点实验室，宁夏银川 750021
- 作者简介：
  
  郑勋（1995—），男，硕士研究生，544410274@qq.com
  花儿（1971—），女，博士，副教授，huaer0101@hotmail.com
- 基金信息：
  
  北方民族大学科技创新类重点科研项目(2019 KJ13)
- DOI：10.11949/0438-1157.20190431
  中图分类号： O 62
- 收稿：2019-04-26，
  
  修回：2019-07-10，
  
  纸质出版：2019-09-05
- 稿件说明：
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郑勋, 徐宇, 花儿. 己基乙二胺-TFS型质子化离子液体与水分子间氢键相互作用的研究[J]. 化工学报, 2019, 70(S2): 85-93

ZHENG Xun, XU Yu, HUA Er. Water and hydrogen bonding study on protic ionic liquids composed of hexylethylenediamine cation and trifluoromethanesulfonate anion[J]. CIESC Journal, 2019, 70(S2): 85-93
郑勋, 徐宇, 花儿. 己基乙二胺-TFS型质子化离子液体与水分子间氢键相互作用的研究[J]. 化工学报, 2019, 70(S2): 85-93 DOI： 10.11949/0438-1157.20190431.

ZHENG Xun, XU Yu, HUA Er. Water and hydrogen bonding study on protic ionic liquids composed of hexylethylenediamine cation and trifluoromethanesulfonate anion[J]. CIESC Journal, 2019, 70(S2): 85-93 DOI： 10.11949/0438-1157.20190431.

摘要

通过前期实验研究，己基乙二胺-三氟甲磺酸([HHex][TFS]

)型质子化离子液体(protic ionic liquid，PIL)的极性部位具有两个氨基，亲水性较强，能够与水混溶90%(质量)(H

O/ PIL)以上。因此利用密度泛函理论(density functional theory，DFT)，在M06-2X/6-311G(d

p)的水平下，对 [HHex][TFS]

与H

O分子间形成的氢键作用进行了研究。设计了[HHex][TFS]

分别与

O (

= 1

6) 相结合的构型，并得到了较稳定构型共8种(S1~S8)，计算了其分子间的相互作用能(Δ

BSSE

)、分子振动频率(Δ

)、二阶微扰能、电子密度(

)以及Laplace值(∇

)。分析结果显示，[HHex][TFS]

与水分子间形成了较强的氢键，[HHex][TFS]

与H

O结合数量增加，构型中氢键相互作用增强，即S4(

=1)＜S6(

=2)＜S8(

=6)。

Abstract

The protic ionic liquid (PIL) comprising with hexylethylenediaminium (HHex) cation and trifluoromethane sulfonate (TFS) anion forming [HHex][TFS]

is hydrophilic and highly miscible with water ( H

O /PIL above 90%(mass)) as there are two amines in the polar group. Therefore

in this study

the hydrogen bonding interaction between [HHex][TFS]

and water molecules was investigated using the density functional theory (DFT) at M06-2X/6-311G (d

p) level

the configurations of [HHex][TFS]

O (

= 1

6) S1-S8 were designed and optimized . The results of molecular interaction (Δ

BSSE

)

vibration spectra (Δ

)

the second-order perturbation (

(2)

)

and electron density (

) and Laplace value (∇

) show that the hydrogen bonding interaction increase with increasing the water content: S4 (

= 1)＜S6 (

= 2)＜S8 (

= 6).

关键词

Keywords

references

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