Computational evidence for intramolecular hydrogen bonding and nonbonding X···O interactions in 2'-haloflavonols
- Tânia A O Fonseca, M. P. Freitas, R. Cormanich, T. Ramalho, C. Tormena, R. Rittner
- ChemistryBeilstein Journal of Organic Chemistry
- 19 January 2012
The conformer stabilities of 2'-haloflavonols were found to be dictated mainly by a C=O···H–O intramolecular hydrogen bond, but an unusual C–F··· H–O hydrogen-bond and intramolescular C–X···O nonbonding interactions are also present in such compounds.
F···HO intramolecular hydrogen bond as the main transmission mechanism for 1hJF,H(O) coupling constant in 2′‐fluoroflavonol
- Tânia A O Fonseca, T. Ramalho, M. P. Freitas
- ChemistryMagnetic resonance in chemistry : MRC
- 1 August 2012
The 1hJF,H(O) coupling was computationally analyzed in this work, and the F···HO hydrogen bond was found to be its main transmission mechanism, which modulates this coupling in 2′‐fluoroflavonol, rather than overlap of proximate electronic clouds, such as in 2‐ fluorophenol.