物理化学学报 >> 1999, Vol. 15 >> Issue (02): 116-120.doi: 10.3866/PKU.WHXB19990205

研究论文 上一篇    下一篇

碱金属烯醇盐的从头算

王义贵, 孙昌俊, 蔡政亭, 邓从豪   

  1. 山东大学理论化学研究所，济南 250100
  • 收稿日期:1998-04-09 修回日期:1998-06-22 发布日期:1999-02-15
  • 通讯作者: 王义贵

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

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摘要：

在RHF／3－21GRHF／321G*，RHF／6-31＋G*，MP2／6－31＋G*，RHF／lanl2dz, MP2／lanl2dz和MP2／6－31＋G*水平上，对CH2＝CH（OM）（M＝Li，Na，K，Rb，Cs）进行了研究．结果表明，所有化合物都有平面式和非平面桥式两种构型. 结构参数、自然轨道布局分析和反应热均反映出碱金属对烯酸负离子的共振有很大程度的限制，不同的碱金属盐差别不十分明显．

关键词: 构型优化, 共振, 碱金属, 烯醇盐, 从头算

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