Intramolecular π–hole interactions with nitro aromatics
作者： Antonio Franconetti , Antonio Frontera , Tiddo J. Mooibroek
DOI: 10.1039/C9CE01015G
关键词: Hydrogen bond 、 Atom 、 Nitro 、 Solid-state 、 Intramolecular force 、 Gas phase 、 Crystallography 、 Conformational isomerism 、 Chemistry
摘要: A thorough evaluation of the CSD and DFT computations were conducted to assess if intramolecular π–hole interactions can stabilize a conformer nitro aromatics. It was found that this only be case when N-atom an interacting electron-rich atom are separated by at least four bonds. Data from solid state correspond well gas phase calculations stabilizing energies estimated as large about 2–3 kcal mol−1, which is in order weak hydrogen bonding interactions.
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