Acta Phys. -Chim. Sin. ›› 2003, Vol. 19 ›› Issue (02): 125-129.doi: 10.3866/PKU.WHXB20030207

• ARTICLE • Previous Articles     Next Articles

The Stability of Phosphaalkynes R-C≡P (R=-BH2, -CH3,-NH2, -OH) and Their Isomers

Yu Hai-Tao;Chi Yu-Juan;Fu Hong-Gang;Li Ze-Sheng;Sun Jia-Zhong   

  1. 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
  • Received:2002-06-04 Revised:2002-07-15 Published:2003-02-15
  • Contact: Fu Hong-Gang E-mail:fuhg@hlju.edu.cn

Abstract: B3LYP and CCSD(T) methods were employed to investigate the systems of R-C≡P(R=-BH2, -CH3,-NH2, -OH). The results indicate that isomers P≡C-BH2 and CH3-C≡P containing C≡P triple bond are thermodynamically the most stable species in BH2-C≡P and CH3-C≡P systems, respectively. But in the systems of HO-C≡P and NH2-C≡P, H-P=C=O and N≡C-PH2 containing C≡N triple bond are thermodynamically the most stable species, respectively. The calculated results on the kinetic stability indicate that for R-C≡P(R=-BH2,-NH2) systems, in which no experimental information are available, five isomers are kinetically stable. In HO-C≡P system, two kinetically stable species are located. Isomer H-P=C=O has been detected in experiment, and in view of higher kinetic stability, another isomer HO-C≡P should be experimentally observable. For CH3-C≡P system, isomer CH3-C≡P has been observed in experiment, and another kinetically stable isomer HC≡C-PH2 ought to be detected in future experiments.

Key words: Phosphaalkyne, Isomerization, Kinetic stability