Ab Initio Studies of Lithium Ethenolate

Abstract

Abstract: Two possible geometries of CH₂=CH-OLi and transition states between them were optimized by using RHF/3-21G and RHF/6=31G^*. The stability of the two structures were discussed. The mechanism of producing CH₂=CH—OLi from CH₃—CH(⁼O) and Li-OH in gas phase was investigated under RHF/3-21G level. We found that the concerted mechanism was preferred. We also calculated the reaction heat by using 6-31G^* basis sets at MP 2 level.

Key words: Lithium ethenolate, Geometries optimization, Reaction mechanism, Ab initio calculation

CLC Number:

O641.12

TrendMD:

WANG Yi-Gui, SUN Chang-Jun, DENG Cong-Hao. Ab Initio Studies of Lithium Ethenolate[J]. Chem. J. Chinese Universities, 1998, 19(3): 424.

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Ab Initio Studies of Lithium Ethenolate

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