Ab Initio Study on the Geometries and Reaction Activities of HPXF(X=Li, Na)

Abstract

Abstract: The Geometries of the two lacking electron fragments HPXF(X=Li, Na) have been investigated by using ab initio method at RHF/6-31G^* level, and characteristics of all the geometries have also been analysed in terms of bonding concepts. By comparing with free phosphinidene ( ¹HP), reaction activities of HPXF(X=Li, Na) were discussed. Moreover, the effect of alkali metal atoms on the geometries and activities of HPXF(X=Li, Na) have been briefly discussed.The results indicate that both HPLiF and HPNaFhave three types of equilibrium geometries among them, the three-membered ring geometry is the most stable one, and it may be the basic geometry taking part in chemical reactions. It is expected that HPXF(X=Li, Na) is a superior electrophilic intermediate to free phosphinidene in selectivity and control ability.

Key words: Phosphinidene, Reaction activity, Ab initio

CLC Number:

O641

TrendMD:

LU Xiu-Hui, WANG Yi-Xuan, DENG Cong-Hao . Ab Initio Study on the Geometries and Reaction Activities of HPXF(X=Li, Na)[J]. Chem. J. Chinese Universities, 1998, 19(4): 617.

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Ab Initio Study on the Geometries and Reaction Activities of HPXF(X=Li, Na)

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