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Science in China Series B: Chemistry

, Volume 45, Issue 6, pp 561–569 | Cite as

Structures, relative stability and dissociation of [Si,N,C,O]2+ isomers

  • Chi Yujuan
  • Yu Haitao
  • Fu Honggang
  • Li Zesheng
  • SUN Jiazhong
Article

Abstract

Fifteen isomers of [Si,N,C,O]2+ system are obtained at UB3LYP/6-311G(d) and UCCSD(T)/6-311+G(2df) (single-point) levels. The analyses are made for predicting the structures of optimized isomers, while ionic fragments with lower energies are suggested. The calculated results indicate that linear isomer SiNCO2+(2Π) is thermodynamically the most stable species in [Si,N,C,O]2+ system, followed by linear SiOCN2+ (2Π), SiCNO2+ (2Π), and SiC(NO) (2A) with NCO three-membered ring. The order of stability of several kinetically stable isomers is SiNCO2> SiCNO2+ (2Π)>SiOCN2+>SiC(NO)2+>OSiNC2+ (2Π). The obtained results by analyzing the isomerizations and ionic fragment patterns show that the signal peaks of [Si,N,C,O]2+ are attributed to the contribution of linear SiNCO2+ species, which is metastable and can dissociate to the ionic fragments in the mass spectrometry experiments.

keywords

[Si,N,C,O]2+ system isomerization stability dissociation 

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Copyright information

© Science in China Press 2002

Authors and Affiliations

  • Chi Yujuan
    • 1
  • Yu Haitao
    • 1
  • Fu Honggang
    • 1
    • 2
  • Li Zesheng
    • 1
    • 2
  • SUN Jiazhong
    • 1
    • 2
  1. 1.College of Chemistry and Chemical EngineeringHeilongjiang UniversityHarbinChina
  2. 2.State Key Laboratory of Theoretical and Computational Chemistry Institute of Theoretical ChemistryJilin UniversityChangchunChina

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