CRCU

Chemical Research in Chinese Universities ›› 2001, Vol. 17 ›› Issue (3): 315-317.

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Conformation of 1,2-Dimethoxyethane in Water

LIU Yue1,3, YANG Xiao-zhen2, DAI Bai-qing3,1, SU Zhong-min4, WANG Qi1   

  1. 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.

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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