Conformation of 1,2-Dimethoxyethane in Water

作     者：LIU Yue YANG Xiao-zhen DAI Bai-qing SU Zhong-min WANG Qi 

作者机构：Institute of Opto-electronicsHarbin Institute of TechnologyHarbin 150001P.R.China Polymer Physics LaboratoryInstitute of ChemistryAcademia SinicaBeijing 100080P.R.China Department of ChemistryHarbin Normal UniversityHarbin 150080P.R.China Department of ChemistryNortheast Normal universityChangchun 130024P.R.China 

出 版 物：《Chemical Research in Chinese Universities》 (高等学校化学研究(英文版))

年 卷 期：2001年第17卷第3期

页      面：315-317页

核心收录：

学科分类：1007[医学-药学(可授医学、理学学位)] 100705[医学-微生物与生化药学] 10[医学] 

基　　金：Supported by Polymer Physics Laboratory  Chinese Academy of Sciences  Beijing 

主　　题：1 2-Dimethoxyethane Conformation Ab initio Molecular orbital calculation 

摘      要：To understand the conformation of 1,2-dimethoxyethane (DME) in water, a system of two kinds of molecules, DME and H_2O, 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 system, the close touched (H_2O attaches to the two oxygen atoms of DME) and the open touched (H_2O attaches to one oxygen atom of DME) structures. The conformation of DME is remarkably influenced by the interactions. Instead the ttt conformer is preferred in the gas state, with a close touched H_2O the tgt conformer becomes the most stable one. The obtained hydration energies show that the stabilized order of DME conformers by water is tgttgg′ttt.