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Quantitative Investigation of C-F...Π Interaction in 4-(2-(((6-(trifluoromethyl) pyridin-2-yl)oxy)methyl)phenyl)-1,2-dihydro- 3H-pyrazol-3-one

In this study, we have investigated the nature and characteristics of C-F···π interactions present in the crystal structure of 4-(2-(((6-(trifluoromethyl)pyridin-2- yl)oxy)methyl)phenyl)-1,2-dihydro-3H-pyrazol-3-one (1). This is a case of an lp···π interaction where the lp of the fluorine interacts with the pyridinyl π-ring. The molecular pairs consisting of C-F···π interactions were stabilized with dispersion being the dominant force. The existence of these F···π interactions were further confirmed by the presence of (3,-1) bond critical points between fluorine and the carbon atoms of the π-rings.


Rahul Shukla, Chetan Shripanavar and Deepak Chopra

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