Acta Phys. -Chim. Sin. ›› 1999, Vol. 15 ›› Issue (02): 116-120.doi: 10.3866/PKU.WHXB19990205

• ARTICLE • Previous Articles     Next Articles

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

Wang Yi-Gui, Sun Chang-Jun, Cai Zheng-Ting, Deng Cong-Hao   

  1. Institute of Theorctical Chemistry ,Shandong Univerisity,Jinan 250100
  • Received:1998-04-09 Revised:1998-06-22 Published:1999-02-15
  • Contact: Wang Yi-Gui

PDF

2619

Like

Abstract:

 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.

Key words: Structure optimization, Resonance, Alkali metals, Enolates, Ab initio