The Stability Of Phosphaalkynes R-C P (R= -Bh2, -Ch3, -Nh2, -Oh) And Their Isomers

B3LYP and CCSD(T) methods were employed to investigate the systems of R-Cequivalent toP(R= -BH2, - CH3, - NH2, - OH). The results indicate that isomers P equivalent to C - BH2 and CH3 - C equivalent to P containing C equivalent to 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 equivalent to P and NH2 - C equivalent to P, H - P = C = O and N = C - PH2 containing C equivalent to 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 equivalent to 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.