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Elimination of the azeotropic point of acetone and methanol by 1,3-dimethylimidazolium dimethylphosphate: an ab initio calculation study
Yu, Guangren1; Liu, Xiaomin2; Zhang, Xiaochun2; Chen, Xiaochun1; Liu, Zhiping1; Abdeltawab, Ahmed A.3
2017-03-01
发表期刊JOURNAL OF MOLECULAR MODELING
ISSN1610-2940
卷号23期号:3
摘要1,3-Dimethylimidazolium dimethylphosphate ([C(1)mim][DMP]) was observed experimentally to be able to eliminate the atmospheric azeotropic point of acetone and methanol, which is an important azeotrope generally encountered in furfural production and the Fischer-Tropsch process. Here, we employed ab initio calculation to understand the underlying mechanism of [C(1)mim][DMP] in eliminating the azeotropic point of acetone and methanol. Structure, energy and interaction in binary-, ternary-and quaternary-clusters composed of methanol, acetone, [C(1)mim](+) or/and [DMP](-) were calculated. The sigma-hole, AIM and NBO analyses were performed to understand intermolecular interaction with electron density, electron occupancy, charge transfer and molecular orbital interaction. Hydrogen bond interaction plays a key role in azeotropic point elimination; due to the much stronger hydrogen bond interaction between methanol and [C(1)mim][DMP] than that between acetone and [C(1)mim][DMP], [C(1)mim][DMP] prefers to interact with methanol rather than acetone, and the original interaction between methanol and acetone is separated by [C(1)mim][DMP]. The hydrogen bond is from the orbital interaction between O lone-pair-electron orbitals of the hydrogen bond acceptor and sigma* (C-H) or sigma* (O-H) anti-bonding orbitals of the hydrogen bond donor, where remarkable electron or charge transfer occurs. These theoretical calculation results are in agreement with the experimental observation that [C(1)mim][DMP] eliminates the azeotropic point of methanol and acetone. This work shows that ab initio calculation may be employed to rationalize the design or synthesis of ionic liquids for separating azeotropes.
关键词Azeotropic Point Elimination Ionic Liquid Ab Initio Hydrogen Bond
文章类型Article
WOS标题词Science & Technology ; Life Sciences & Biomedicine ; Physical Sciences ; Technology
DOI10.1007/s00894-017-3218-y
收录类别SCI
语种英语
关键词[WOS]VAPOR-LIQUID-EQUILIBRIUM ; DENSITY-FUNCTIONAL THEORY ; IONIC LIQUIDS ; EXTRACTIVE DISTILLATION ; PLUS METHANOL ; GAS-PHASE ; 1,1,3,3-TETRAMETHYLGUANIDINIUM CHLORIDE ; HYPERBRANCHED POLYMERS ; ELECTRON-DENSITY ; WATER-MOLECULES
WOS研究方向Biochemistry & Molecular Biology ; Biophysics ; Chemistry ; Computer Science
WOS类目Biochemistry & Molecular Biology ; Biophysics ; Chemistry, Multidisciplinary ; Computer Science, Interdisciplinary Applications
项目资助者National Science Foundation of China(21376012) ; Fundamental Research Funds for the Central Universities(YS1401) ; State Key Laboratory of Organic-Inorganic Composites(oic-201601012) ; Deanship of Scientific Research at King Saud University(RG-1436-026)
WOS记录号WOS:000394985500007
引用统计
文献类型期刊论文
条目标识符http://ir.ipe.ac.cn/handle/122111/22079
专题多相复杂系统国家重点实验室
作者单位1.Beijing Univ Chem Technol, Coll Chem Engn, Beijing 100029, Peoples R China
2.Chinese Acad Sci, Beijing Key Lab Ion Liquids Clean Proc, State Key Lab Multiphase Complex Syst, Key Lab Green Proc & Engn,Inst Proc Engn, Beijing 100190, Peoples R China
3.King Saud Univ, Coll Sci, Dept Chem, Riyadh 11451, Saudi Arabia
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Yu, Guangren,Liu, Xiaomin,Zhang, Xiaochun,et al. Elimination of the azeotropic point of acetone and methanol by 1,3-dimethylimidazolium dimethylphosphate: an ab initio calculation study[J]. JOURNAL OF MOLECULAR MODELING,2017,23(3).
APA Yu, Guangren,Liu, Xiaomin,Zhang, Xiaochun,Chen, Xiaochun,Liu, Zhiping,&Abdeltawab, Ahmed A..(2017).Elimination of the azeotropic point of acetone and methanol by 1,3-dimethylimidazolium dimethylphosphate: an ab initio calculation study.JOURNAL OF MOLECULAR MODELING,23(3).
MLA Yu, Guangren,et al."Elimination of the azeotropic point of acetone and methanol by 1,3-dimethylimidazolium dimethylphosphate: an ab initio calculation study".JOURNAL OF MOLECULAR MODELING 23.3(2017).
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