DFT study on the unsaturated germylenoid H₂CGeNaF

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• 作者：Wen-Zuo Li ; Jian-Bo Cheng ; Bao-An Gong ; Cui-Ping Xiao
• 关键词：Unsaturated germylenoid H₂CGeNaF ; DFT B3LYP ; Isomerization
• 刊名：Journal of Organometallic Chemistry
• 出版年：2006
• 期刊代码：64_0022328x
• 类别：ch
• 出版时间：15 December 2006
• 卷：691
• 期：26
• 页码：5984-5987
• 文件大小：130 K

摘要

The unsaturated germylenoid H₂CGeNaF was studied by using the DFT B3LYP method in conjunction with the 6-311+G(d, p) basis set. Geometry optimization calculations indicate that H₂CGeNaF has three equilibrium configurations, in which the p-complex is the lowest in energy and is the most stable structure. Two transition states for isomerization reactions of H₂CGeNaF are located and the energy barriers are calculated. For the most stable one, vibrational frequencies and infrared intensities have been predicted.