The close interaction of a CF bond with a carbonyl π-system: Attractive, repulsive, or both?
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- 作者：Maxwell Gargiulo Holl ; Mark D. Struble ; Maxime A. Siegler ; Thomas Lectka ; lectka@jhu.edu" class="auth_mail" title="E-mail the corresponding author
- 关键词：Physical organic ; Noncovalent interactions ; Electron deformation density
- 刊名：Journal of Fluorine Chemistry
- 出版年：2016
- 出版时间：August 2016
- 年：2016
- 卷：188
- 期：Complete
- 页码：126-130
- 全文大小：928 K
文摘
- •
We study a molecule with an unusual interaction between a C
F bond and a ketone.- •
C
O stretching frequency is blue-shifted compared to control molecules.- •
Calculations show that the blue-shift is maximized near the equilibrium distance.
- •
Electron deformation density maps show a σ-hole-like region on the fluorine.