Ab initio study on alkali metal enolates CH2=CH(OM)

被引：3
|
作者：
Wang, YG [1 ]
Sun, CJ [1 ]
Cai, ZT [1 ]
Deng, CH [1 ]
机构：
[1] Shandong Univ, Inst Theoret Chem, Jinan 250100, Peoples R China
来源：
ACTA PHYSICO-CHIMICA SINICA | 1999年 / 15卷 / 02期
关键词：
structure optimization; resonance; alkali metals; enolates; ab initio;
D O I：
10.3866/PKU.WHXB19990205
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
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/lanl2dz and MP2/lanl2dz 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 metal remarkably restrict the resonance of enol anion.
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页码：116 / 120
页数：5
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