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Acta Physico-Chimica Sinica  2002, Vol. 18 Issue (01): 87-90    DOI: 10.3866/PKU.WHXB20020120
Note     
The Structures and Relative Stabilities of HBO2 Isomers
Yu Hai-Tao;Chi Yu-Juan;Fu Hong-Gang;Huang Xu-Ri;Sun Jia-Zhong
College of Chemistry and Chemical Engineering, Heilongjiang University, Harbin 150080;State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023
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Abstract  The structures of isomers and transition states of HBO2 system have been investigated using ab initio method at MP2/6311++G(d,p) and QCISD(t)/6311++G(3df,2p)//MP2/6311++G(d,p) (singlepoint) levels of theory. The calculated results show that the chain like HOBO isomer(E1) is kinetically and thermodynamically the most stable isomer. The electronic structure of isomer E1 has been explored. Isomer E2 has C2v symmetry and HBO(O) structure is higher in energy than E1 by 381.72 kJ•mol-1. Because E2 is located in a deeper potential well, it is a stable isomer, and should be observed in experiments.

Key wordsHBO2 system      Electronic structure      Transition state       Stability      Isomerization     
Received: 18 July 2001      Published: 15 January 2002
Corresponding Authors: Fu Hong-Gang     E-mail: fuhg@hlju.edu.cn
Cite this article:

Yu Hai-Tao;Chi Yu-Juan;Fu Hong-Gang;Huang Xu-Ri;Sun Jia-Zhong. The Structures and Relative Stabilities of HBO2 Isomers. Acta Physico-Chimica Sinica, 2002, 18(01): 87-90.

URL:

http://www.whxb.pku.edu.cn/Jwk_wk/wlhx/10.3866/PKU.WHXB20020120     OR     http://www.whxb.pku.edu.cn/Jwk_wk/wlhx/Y2002/V18/I01/87

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