Add time:09/09/2019 Source:sciencedirect.com
2,2-Di(4-nitrophenyl)hexafluoropropane (1) and 2,2-di(4-nitrophenyl)propane (2) were synthesized and their crystal structures were determined. The crystals of both diarylpropanes have helical conformations with unsymmetrical ring-twist angles, φA=46.7, φB=33.5° for 1, and φA=64.9, φB=31.8°, for 2. In contrast, density functional theory calculations indicate symmetrical, helical C2 states for both 1 (φA=φAB=43.1°) and 2 (φA=φB=51.5°). Intermolecular π–π-stacks along the a-axis of the crystals are composed of a pair of nitrophenyl rings oriented in opposite directions. Short contacts of O(nitro)⋯F and O(nitro)⋯H(Me) within the sum of van der Waals radii were also found in 1 and 2, respectively.
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