Please use this identifier to cite or link to this item: http://repositorio.unicamp.br/jspui/handle/REPOSIP/73843
Type: Artigo de periódico
Title: The F center dot center dot center dot HO intramolecular hydrogen bond forming five-membered rings hardly appear in monocyclic organofluorine compounds
Author: Cormanich, RA
Freitas, MP
Tormena, CF
Rittner, R
Abstract: This paper emphasizes that fluorine atoms in organic molecules need special geometric requirements to experience intramolecular hydrogen bonds (H-bonds). Calculations at the B3LYP/aug-cc-pVDZ theoretical level and using the quantum theory of atoms in molecules applied over a series of monocyclic compounds, which have similar C = C(F)-C(OH)= C fragments, predict that the F center dot center dot center dot HO intramolecular H-bond does not exist when forming five-membered rings. Indeed, it is shown that the geometric restrictions imposed by the rigid rings are the main reasons in preventing fluorine participating in such a F center dot center dot center dot HO intramolecular H-bond.
Country: Inglaterra
Editor: Royal Soc Chemistry
Rights: aberto
Identifier DOI: 10.1039/c2ra00039c
Date Issue: 2012
Appears in Collections:Unicamp - Artigos e Outros Documentos

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