Computational evidence for intramolecular hydrogen bonding and nonbonding X···O interactions in 2'-haloflavonols

@inproceedings{Fonseca2012ComputationalEF,
  title={Computational evidence for intramolecular hydrogen bonding and nonbonding X···O interactions in 2'-haloflavonols},
  author={T{\^a}nia A O Fonseca and Matheus P. Freitas and Rodrigo A. Cormanich and Teodorico Castro Ramalho and Cl{\'a}udio Francisco Tormena and Roberto Rittner},
  booktitle={Beilstein journal of organic chemistry},
  year={2012}
}
The conformational isomerism and stereoelectronic interactions present in 2'-haloflavonols were computationally analyzed. On the basis of the quantum theory of atoms in molecules (QTAIM) and natural bond orbital (NBO) analysis, the conformer stabilities of 2'-haloflavonols were found to be dictated mainly by a C=O···H-O intramolecular hydrogen bond, but an… CONTINUE READING