Conformation of 1,2-Dimethoxyethane in Water

高等学校化学研究 ›› 2001, Vol. 17 ›› Issue (3): 315-317.

Conformation of 1,2-Dimethoxyethane in Water

LIU Yue^1,3, YANG Xiao-zhen², DAI Bai-qing^3,1, SU Zhong-min⁴, WANG Qi¹

1. Institute of Opto-electronics, Harbin Institute of Technology, Harbin 150001, P. R. China;
2. Polymer Physics Laboratory, Institute of Chemistry, Academia Sinica, Beijing 100080, P. R. China;
3. Department of Chemistry, Harbin Normal University, Harbin 150080, P. R. China;
4. Department of Chemistry, Northeast Normal University, Changchun 130024, P. R. China

收稿日期:2000-07-10 出版日期:2001-08-24 发布日期:2011-08-04
基金资助:
Supported by Polymer Physics Laboratory, Chinese Academy of Sciences, Beijing.

Conformation of 1,2-Dimethoxyethane in Water

LIU Yue^1,3, YANG Xiao-zhen², DAI Bai-qing^3,1, SU Zhong-min⁴, WANG Qi¹

1. Institute of Opto-electronics, Harbin Institute of Technology, Harbin 150001, P. R. China;
2. Polymer Physics Laboratory, Institute of Chemistry, Academia Sinica, Beijing 100080, P. R. China;
3. Department of Chemistry, Harbin Normal University, Harbin 150080, P. R. China;
4. Department of Chemistry, Northeast Normal University, Changchun 130024, P. R. China

Received:2000-07-10 Online:2001-08-24 Published:2011-08-04
Supported by:
Supported by Polymer Physics Laboratory, Chinese Academy of Sciences, Beijing.

摘要/Abstract

摘要： To understand the conformation of 1,2-dimethoxyethane (DME) in water, a system of two kinds of molecules, DME and H₂O, was focused.The interaction of various conformers of DME with water was studied by means of ab initio molecular orbital calculation with 6-31G(d)basis set.It is shown that there are two forms of interactions between the two molecules in the sys tem, the close touched (H₂O attaches to the two oxygen atoms of DME) and the open touched (H₂O attaches to one oxygen atom of DME) structures.The conformation of DME is remark ably influenced by the interactions.Instead the ttt conformer is preferred in the gas state, with a close touched H₂O the tgt conformer becomes the most stable one.The obtained hydration ener gies show that the stabilized order of DME conformers by water is tgt＞tgg'＞ttt.

关键词: 1, 2-Dimethoxyethane, Conformation, Ab initio, Molecular orbital calculation

Abstract: To understand the conformation of 1,2-dimethoxyethane (DME) in water, a system of two kinds of molecules, DME and H₂O, was focused.The interaction of various conformers of DME with water was studied by means of ab initio molecular orbital calculation with 6-31G(d)basis set.It is shown that there are two forms of interactions between the two molecules in the sys tem, the close touched (H₂O attaches to the two oxygen atoms of DME) and the open touched (H₂O attaches to one oxygen atom of DME) structures.The conformation of DME is remark ably influenced by the interactions.Instead the ttt conformer is preferred in the gas state, with a close touched H₂O the tgt conformer becomes the most stable one.The obtained hydration ener gies show that the stabilized order of DME conformers by water is tgt＞tgg'＞ttt.

Key words: 1,2-Dimethoxyethane, Conformation, Ab initio, Molecular orbital calculation

LIU Yue, YANG Xiao-zhen, DAI Bai-qing, SU Zhong-min, WANG Qi. Conformation of 1,2-Dimethoxyethane in Water[J]. 高等学校化学研究, 2001, 17(3): 315-317.

LIU Yue, YANG Xiao-zhen, DAI Bai-qing, SU Zhong-min, WANG Qi. Conformation of 1,2-Dimethoxyethane in Water[J]. Chemical Research in Chinese Universities, 2001, 17(3): 315-317.

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Conformation of 1,2-Dimethoxyethane in Water

Conformation of 1,2-Dimethoxyethane in Water

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