Chem. J. Chinese Universities ›› 2010, Vol. 31 ›› Issue (2): 348.

• Articles • Previous Articles     Next Articles

Theoretical Study on Isomerization Stability of B4O Molecule

SHAO Chang-Bin, JIN Lin, DING Yi-Hong*   

  1. State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130021, China
  • Received:2009-05-11 Online:2010-02-10 Published:2010-02-10
  • Contact: DING Yi-Hong. E-mail: yhdd@mail.jlu.edu.cn
  • Supported by:

    国家自然科学基金(批准号: 20103003, 20573046, 20773054)资助.

Abstract:

The recent theoretical studies on the B4O molecule had reported two completely different ground state structures, i.e., a triplet linear structure BBBBO and a singlet triangle structure with an exocylic —BO moiety cB3-BO. In this article, using CCSD(T)/6-311+G(2df)//B3LYP/6-311+G(d) method, we systematically investigated the structures and energetics of various B4O isomers as well as the dissociation and isomerization stability of important species. It was shown that the singlet planar triangle structure containing the —BO unit 11 has the lowest energy, followed by the belt-like B4O isomer 12(10.9 kJ/mol). Both 11 and 12 possess good kinetic stability, and thus might have potential for existence. However, the previously reported triplet linear isomer BBBBO(146.0 kJ/mol) lies energetically much higher than the isomers 11 and 12. The detailed results for B4O reported in this work should provide important information for the growing mechanism of boron oxide clusters as well as the oxidation and doping mechanism of B4 clusters.

Key words: B4O; Potential energy surface(PES); Isomerization stability

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