ICCAS OpenIR
Conformation of 1,2-dimethoxyethane in water
Liu, Y; Yang, XZ; Dai, BQ; Su, ZM; Wang, Q
2001-08-01
Source PublicationCHEMICAL RESEARCH IN CHINESE UNIVERSITIES
ISSN1005-9040
Volume17Issue:3Pages:315-317
AbstractTo 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 system, 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 remarkably 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 energies show that the stabilized order of DME conformers by water is tgt>tgg'>ttt.
KeywordConformation Ab Initio Molecular Orbital Calculation 1 2-dimethoxyethane
Indexed BySCI
Language英语
WOS IDWOS:000170922200015
PublisherHIGHER EDUCATION PRESS
Citation statistics
Document Type期刊论文
Identifierhttp://ir.iccas.ac.cn/handle/121111/77822
Collection中国科学院化学研究所
Affiliation1.Harbin Inst Technol, Inst Optoelect, Harbin 150001, Peoples R China
2.Acad Sinica, Inst Chem, Polymer Phys Lab, Beijing 100080, Peoples R China
3.Harbin Normal Univ, Dept Chem, Harbin 150080, Peoples R China
4.NE Normal Univ, Dept Chem, Changchun 130024, Peoples R China
Recommended Citation
GB/T 7714
Liu, Y,Yang, XZ,Dai, BQ,et al. Conformation of 1,2-dimethoxyethane in water[J]. CHEMICAL RESEARCH IN CHINESE UNIVERSITIES,2001,17(3):315-317.
APA Liu, Y,Yang, XZ,Dai, BQ,Su, ZM,&Wang, Q.(2001).Conformation of 1,2-dimethoxyethane in water.CHEMICAL RESEARCH IN CHINESE UNIVERSITIES,17(3),315-317.
MLA Liu, Y,et al."Conformation of 1,2-dimethoxyethane in water".CHEMICAL RESEARCH IN CHINESE UNIVERSITIES 17.3(2001):315-317.
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