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Citation: Wang Yi-Gui, Sun Chang-Jun, Cai Zheng-Ting, Deng Cong-Hao. Ab initio Study on Alkali Metal Enolates CH₂=CH(OM)[J]. Acta Physico-Chimica Sinica, ;1999, 15(02): 116-120. doi: 10.3866/PKU.WHXB19990205 shu

Ab initio Study on Alkali Metal Enolates CH₂=CH(OM)

1.
Institute of Theorctical Chemistry ,Shandong Univerisity,Jinan 250100

Received Date: 9 April 1998
Available Online: 15 February 1999

Alkali metal enolates CH2=CH(OM) (M=Li,Na,K,Rb,Cs) has been studied at available RHF/3-21G, RHF/3-21G, RHF/6-31+G. MP2/6-31+G. RHF/lan12dz and MP2/lan12dz and MP2/lan12dz levels of theory. The results indicate that all of them have planar structure 1 and nonplanar structure 2.The geometrical parameters, the results of NPA and the reaction heats all reveal that the attachment of alkali metals remarkbly restrict the resonance of enol anion.
- Structure optimization,
- Resonance,
- Alkali metals,
- Enolates,
- Ab initio
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Ab initio Study on Alkali Metal Enolates CH2=CH(OM)

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Ab initio Study on Alkali Metal Enolates CH₂=CH(OM)