高等学校化学学报

高等学校化学学报 ›› 1998, Vol. 19 ›› Issue (3): 424.

• 论文 • 上一篇    下一篇

乙烯醇锂的从头算研究

王义贵, 孙昌俊, 邓从豪   

  1. 山东大学理论化学研究室, 济南, 250100
  • 收稿日期:1996-11-28 出版日期:1998-03-24 发布日期:1998-03-24
  • 通讯作者: 王义贵,男,26岁,博士,讲师.
  • 作者简介:王义贵,男,26岁,博士,讲师.
  • 基金资助:

    国家自然科学基金资助课题.

Ab Initio Studies of Lithium Ethenolate

WANG Yi-Gui, SUN Chang-Jun, DENG Cong-Hao   

  1. Theoretical Chemistry Institute, Shandong University, Jinan, 250100
  • Received:1996-11-28 Online:1998-03-24 Published:1998-03-24

PDF (PC)

被引次数

4

摘要： 用限制的HF/3-21G和HF/6-31G*优化乙烯醇锂的几种可能构型,比较了它们的稳定性.用限制的HF/3-1G,从乙醛开始,探讨了气相反应生成乙烯醇锂的机理,并在MP2水平上用6-31G*基组计算了反应热.

关键词: 乙烯醇锂, 结构优化, 反应机理, 从头算

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

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