Computational investigation of π-bond strengths in fluorinated ethylenes

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• 作者：Tadafumi Uchimaru^a ; ^{t-uchimaru@aist.go.jp} ; Seiji Tsuzuki^b ; Liang Chen^a ; Junji Mizukado^a ; ^{mizukado-junji@aist.go.jp}
• 关键词：Fluorinated ethylene ; π-bond strength ; Activation barrier ; Thermal CC bond rotation ; Twisted singlet biradical
• 刊名：Journal of Fluorine Chemistry
• 出版年：2017
• 出版时间：February 2017
• 年：2017
• 卷：194
• 期：Complete
• 页码：33-39
• 全文大小：949 K
• 卷排序：194

文摘

Systematic investigation on the π-bond strengths of fluorinated ethylenes has been carried out. Computed barriers for thermal CC bond rotation of fluoroethylenes are in good agreement with existing experimental data. The π-bond strengths obtained using Benson’s procedure show the same trends as the computed CC bond rotational barriers. Stabilization of ethylene and the singlet biradical rotational transition state due to fluorine substitution are analyzed. Qualitative explanation of the change in the π-bond strength in a series of fluorinated ethylenes is provided.