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A thorough CSD evaluation and DFT calculations reveal that intramolecular ElR⋯NO2 π-hole interactions can stabilize conformers of nitro aromatics by up to 2–3 kcal mol−1 when ElR and N separated… Click to show full abstract
A thorough CSD evaluation and DFT calculations reveal that intramolecular ElR⋯NO2 π-hole interactions can stabilize conformers of nitro aromatics by up to 2–3 kcal mol−1 when ElR and N separated by ≥4 bonds.
Keywords:
interactions nitro;
hole interactions;
intramolecular hole;
nitro aromatics
Journal Title: CrystEngComm
Year Published: 2019
Link to full text (if available)
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Journal Title: CrystEngComm
Year Published: 2019
Link to full text (if available)
Share on Social Media: Sign Up to like & get
recommendations!