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Intramolecular π–hole interactions with nitro aromatics

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Abstract

A thorough evaluation of the CSD and DFT computations were conducted to assess if intramolecular π–hole interactions can stabilize a conformer of nitro aromatics. It was found that this can only be the case when the nitro N-atom and an interacting electron-rich atom are separated by at least four bonds. Data from the solid state correspond well to the gas phase calculations and stabilizing energies were estimated to be as large as about 2–3 kcal mol−1, which is in the order of weak hydrogen bonding interactions.

Graphical abstract: Intramolecular π–hole interactions with nitro aromatics

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Publication details

The article was received on 29 Jun 2019, accepted on 07 Aug 2019 and first published on 07 Aug 2019


Article type: Paper
DOI: 10.1039/C9CE01015G
CrystEngComm, 2019, Advance Article

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    Intramolecular π–hole interactions with nitro aromatics

    A. Franconetti, A. Frontera and T. J. Mooibroek, CrystEngComm, 2019, Advance Article , DOI: 10.1039/C9CE01015G

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