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Citation: Yu Hai-Tao, Chi Yu-Juan, Fu Hong-Gang, Li Ze-Sheng, Sun Jia-Zhong. The Stability of Phosphaalkynes R-C≡P (R=－BH₂, －CH₃,－NH₂, －OH) and Their Isomers[J]. Acta Physico-Chimica Sinica, ;2003, 19(02): 125-129. doi: 10.3866/PKU.WHXB20030207 shu

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

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 Date: 4 June 2002
Available Online: 15 February 2003

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.
- Phosphaalkyne;Isomerization;Kinetic stability
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The Stability of Phosphaalkynes R-C≡P (R=－BH2, －CH3,－NH2, －OH) and Their Isomers

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通讯作者: 陈斌, bchen63@163.com

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