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dc.creatorGonçalves, Karla M. S.-
dc.creatorGarcia, Danielle R.-
dc.creatorRamalho, Teodorico C.-
dc.creatorFigueroa-Villar, José D.-
dc.creatorFreitas, Matheus P.-
dc.date.accessioned2020-05-24T21:29:00Z-
dc.date.available2020-05-24T21:29:00Z-
dc.date.issued2013-10-
dc.identifier.citationGONÇALVES, K. M.S. et al. Conformational analysis of 1-chloro- and 1-bromo-2-propanol. The Journal of Physical Chemistry A, [S.l.], v. 117, n. 42, p. 10980-10984, Oct. 2013. DOI: 10.1021/jp408528j.pt_BR
dc.identifier.urihttps://pubs.acs.org/doi/10.1021/jp408528jpt_BR
dc.identifier.urihttp://repositorio.ufla.br/jspui/handle/1/41170-
dc.description.abstractThe conformational isomerism of 1-chloro- (1) and 1-bromo-2-propanol (2) was theoretically and spectroscopically (NMR) analyzed. Conformers with the X–C–C–O (X = Cl and Br) fragment in the gauche orientation were found to be strongly prevalent both in the gas phase and solution, as analyzed by means of coupling constants in the diastereotopic methylene hydrogens. The gauche effect was calculated to be due to hyperconjugation rather than intramolecular X···HO hydrogen bond, indicating the rule of the stereochemical control in compounds with motifs (halohydrins) widely found in pharmaceutical and agrochemical products and intermediates.pt_BR
dc.languageen_USpt_BR
dc.publisherAmerican Chemical Society (ACS)pt_BR
dc.rightsrestrictAccesspt_BR
dc.sourceThe Journal of Physical Chemistry Apt_BR
dc.subjectHydrogenpt_BR
dc.subjectMolecular propertiespt_BR
dc.subjectConformationpt_BR
dc.subjectNoncovalent interactionspt_BR
dc.subjectMolecular structurept_BR
dc.titleConformational analysis of 1-chloro- and 1-bromo-2-propanolpt_BR
dc.typeArtigopt_BR
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