文章基本信息

标题：Molecular Orbital Studies of Ethylenediamine Conformations
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作者：Mu Shik Jhon ; Ung-Ln Cho ; Lemont B. Kier 等
期刊名称：Proceedings of the National Academy of Sciences
印刷版ISSN：0027-8424
电子版ISSN：1091-6490
出版年度：1972
卷号：69
期号：1
页码：121-123
DOI：10.1073/pnas.69.1.121
语种：English
出版社：The National Academy of Sciences of the United States of America
摘要：Semiempirical quantum mechanical treatments are applied to the ethylenediamine di-cation, mono-action, and neutral molecule by the use of the extended Huckel theory. The minimum energies of conformations of molecules for rotation about the CH2-CH2 axis is found. The theoretical predictions for the conformation with minimum values. The importance of the ethylenediamine conformations are discussed.
关键词：extended Huckel theory ; gauche ; trans ; minimal energy forms