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ISSN 1000-6818CN 11-1892/O6CODEN WHXUEU
Acta Phys Chim Sin >> 2008,Vol.24>> Issue(06)>> 981-986     doi: 10.3866/PKU.WHXB20080611         中文摘要
Isomerization and Conformation Transformation of Triazane
MAO Shuang; TAN Ying-Xiong; PU Xue-Mei; LI Lai-Cai; TIAN An-Min
College of Chemistry and Materials Science, Sichuan Normal University, Chengdu 610068, P. R. China; Colloege of Chemistry, Sichuan University, Chengdu 610064, P. R. China
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Isomerization mechanism and conformation transformation of triazane were studied by quantum chemistry computation. The relationship between the energy and the conformation was obtained by a relaxed scan for all possible dihedral angles of triazane. By means of atoms in molecules (AIM) computation, the increase and decrease of the charge density of bond critical point and the positive and negative variation of its Laplace value induced by conformation can be obtained, which may provide clear information for the change, break, and formation of the nitrogen-nitrogen or nitrogen-hydrogen bond. Nature bond orbital (NBO) analysis revealed that the energy of isomer was increased by the steric effects, and it is decreased by the hyperconjugation effects. The relative stabilities of isomers can be attributed to the steric and hyperconjugation effects.

Keywords: Triazane   Isomerization   Conformation   AIM   NBO  
Received: 2007-12-24 Accepted: 2008-02-27 Publication Date (Web): 2008-04-21
Corresponding Authors: MAO Shuang Email: m_yuxiao@yahoo.com.cn


Cite this article: MAO Shuang; TAN Ying-Xiong; PU Xue-Mei; LI Lai-Cai; TIAN An-Min. Isomerization and Conformation Transformation of Triazane[J]. Acta Phys. -Chim. Sin., 2008,24 (06): 981-986.    doi: 10.3866/PKU.WHXB20080611
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