Ab Initio Studies on MCH2(OH) and CH3OM(M=H, -, Li, Na)

Chemical Research in Chinese Universities ›› 2000, Vol. 16 ›› Issue (2): 136-140.

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Ab Initio Studies on MCH₂(OH) and CH₃OM(M=H, -, Li, Na)

WANG Yi-gui, SUN Chang-jun, BIAN Wen-sheng, DENG Cong-hao

The Institute of Theoretical Chemistry, Shandong University, Jinan, 250100, P. R. China

Received:1999-04-14 Online:2000-04-24 Published:2011-08-17
Supported by:
Supported by the National Natural Science Foundation of China(No.29503019, 29773025) and the Chinese University Doctoral Foundation.

Abstract

Abstract: MCH₂(OH) and CH₃OM(M=-, Li, Na) were calculated by means of ab initio method at the MP₂/6-31+G^* level. The results show that the metals have the ability to localize charge on Oin CH₃OM(M= Li, Na). MCH₂(OH)(M=Li, Na) has four possible structures, among which carbonoxygenbridged structure 1 is the most stable and observable kinetically. For MCH₂(OH)(M=Li, Na), the existence of the metal increases the rigidity of the carbon configuration. This may be the reason why MCH₂(OR)(M=Li, Na) is widely used in stereoselective syntheses.

Key words: Carbanion, Carbenoid, Ether, Lithium, Sodium

WANG Yi-gui, SUN Chang-jun, BIAN Wen-sheng, DENG Cong-hao . Ab Initio Studies on MCH₂(OH) and CH₃OM(M=H, -, Li, Na)[J]. Chemical Research in Chinese Universities, 2000, 16(2): 136-140.

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Ab Initio Studies on MCH₂(OH) and CH₃OM(M=H, -, Li, Na)

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