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Acta Physico-Chimica Sinica  2008, Vol. 24 Issue (06): 981-986    DOI: 10.3866/PKU.WHXB20080611
Article     
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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Abstract  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.

Key wordsTriazane      Isomerization      Conformation      AIM      NBO     
Received: 24 December 2007      Published: 21 April 2008
MSC2000:  O641  
Corresponding Authors: MAO Shuang     E-mail: 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. Acta Physico-Chimica Sinica, 2008, 24(06): 981-986.

URL:

http://www.whxb.pku.edu.cn/Jwk_wk/wlhx/10.3866/PKU.WHXB20080611     OR     http://www.whxb.pku.edu.cn/Jwk_wk/wlhx/Y2008/V24/I06/981

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