Chem. J. Chinese Universities ›› 2009, Vol. 30 ›› Issue (7): 1427.

• Articles • Previous Articles     Next Articles

SnCNN: A Molecule Containing Sn≡≡C Bond

ZHANG Wen-Bin, SHI Guo-Sheng, DING Yi-Hong*, SUN Chia-Chung   

  1. State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, China
  • Received:2008-01-23 Online:2009-07-10 Published:2009-07-10
  • 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)、吉林省杰出青年基金(批准号: 20050103)和新世纪优秀人才支持计划资助.

Abstract:

Triply bonded compounds RE≡CR′ that comprise higher-row elements are known to differ significantly in chemical bonding and reactivity from those of the traditional alkyne species. So they have formed the recent hot topic of the main-group chemistry researches. Unfortunately, these triply bonded species are usually unstable in kinetics towards conversion to doubly bonded SnC(R)R′, making their experimental study rather difficult. To our knowledge, there was only one experiment that indirectly suggested the existence of Sn≡C bonding through the de-nitrogen of ArSnC(N2)SiMe3 via spectroscopic technique. Therefore, search of kinetically stabilized Sn≡C compounds still remains a great challenge in main-group chemistry. For this sake, we report a detailed potential energy surface study on the four-atomic molecule [SnCN2] at the CCSD(T)//B3LYP level. It was shown that the linear isomer SnCNN possesses good thermodynamic and kinetic stability. Structural and bonding analysis indicates that the isomer has a Sn≡C triple bond. Further stabilization of the SnCNN skeleton could be realized via effective coordination by transition-metal carbonyls. Our study is expected to provide theoretical support for future experimental synthesis and characterization of the kinetically stabilized Sn≡C compounds.

Key words: SnCNN; Triple bond; Potential energy surface; Linear isomer

TrendMD: