Conformational analysis, stereoelectronic interactions and NMR properties of 2-fluorobicyclo[2.2.1]heptan-7-ols

Rezende, Fátima M. P. de; Moreira, Marilua A.; Cormanich, Rodrigo A.; Freitas, Matheus P.

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Campo DC	Valor	Idioma
dc.creator	Rezende, Fátima M. P. de	-
dc.creator	Moreira, Marilua A.	-
dc.creator	Cormanich, Rodrigo A.	-
dc.creator	Freitas, Matheus P.	-
dc.date.accessioned	2020-07-12T23:12:41Z	-
dc.date.available	2020-07-12T23:12:41Z	-
dc.date.issued	2012-08	-
dc.identifier.citation	REZENDE, F. M. P. de et al. Conformational analysis, stereoelectronic interactions and NMR properties of 2-fluorobicyclo[2.2.1]heptan-7-ols. Beilstein Journal of Organic Chemistry, [S.l.], v. 8, p. 1227-1232, Ago. 2012. DOI: 10.3762/bjoc.8.137.	pt_BR
dc.identifier.uri	http://repositorio.ufla.br/jspui/handle/1/41823	-
dc.description.abstract	Four diastereoisomers of 2-fluorobicyclo[2.2.1]heptan-7-ols were computationally investigated by using quantum-chemical calculations, and their relative energies were analyzed on the basis of stereoelectronic interactions, particularly the presence or otherwise of the F∙∙∙HO intramolecular hydrogen bond in the syn-exo isomer. It was found through NBO and AIM analyses that such an interaction contributes to structural stabilization and that the 1hJF,H(O) coupling constant in the syn-exo isomer is modulated by the nF→σ*OH interaction, i.e., the quantum nature of the F∙∙∙HO hydrogen bond.	pt_BR
dc.language	en_US	pt_BR
dc.publisher	Beilstein-Institut	pt_BR
dc.rights	Attribution 4.0 International	*
dc.rights	acesso aberto	pt_BR
dc.rights.uri	http://creativecommons.org/licenses/by/4.0/	*
dc.source	Beilstein Journal of Organic Chemistry	pt_BR
dc.subject	Conformational analysis	pt_BR
dc.subject	2-fluorobicyclo[2.2.1]heptan-7-ols	pt_BR
dc.subject	Hydrogen bond	pt_BR
dc.subject	1hJF,H(O) coupling constant	pt_BR
dc.subject	Quantum-chemical calculations	pt_BR
dc.title	Conformational analysis, stereoelectronic interactions and NMR properties of 2-fluorobicyclo[2.2.1]heptan-7-ols	pt_BR
dc.type	Artigo	pt_BR
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