Nature of weak inter-and intramolecular interactions in crystals 6. Intramolecular O—H...O bond in enol forms of (phosphoryl)acylacetonitriles

Nature of weak inter-and intramolecular interactions in crystals 6. Intramolecular O—H...O bond in enol forms of (phosphoryl)acylacetonitriles

The nature of the intramolecular O—H...O bond was studied and its energy was estimated by X-ray diffraction analysis and quantum-chemical calculations (B3LYP/6-311G**) of (diphenylphosphoryl)acylacetonitriles. The influence of the nature of the substituents at the double bond in the H-bonded ring an...

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Veröffentlicht in:Russian chemical bulletin 2005-11, Vol.54 (11), p.2484-2491
Hauptverfasser: Lyssenko, K. A., Lyubetsky, D. V., Antipin, M. Yu, Odinets, I. L.
Format: Artikel
Sprache:eng
Schlagworte:
Crystals
Hydrogen bonds
Quantum chemistry
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Zusammenfassung:The nature of the intramolecular O—H...O bond was studied and its energy was estimated by X-ray diffraction analysis and quantum-chemical calculations (B3LYP/6-311G**) of (diphenylphosphoryl)acylacetonitriles. The influence of the nature of the substituents at the double bond in the H-bonded ring and the crystal packing effects on the hydrogen bond were investigated.
ISSN:1066-5285
1573-9171
DOI:10.1007/s11172-006-0144-z