Conformational and stereoelectronic investigation in 1,2-difluoropropane: The gauche effect

dc.creatorBitencourt, M
dc.creatorFreitas, MP
dc.creatorRittner, R
dc.date2007
dc.dateSEP 17
dc.date2014-11-19T22:56:08Z
dc.date2015-11-26T18:06:33Z
dc.date2014-11-19T22:56:08Z
dc.date2015-11-26T18:06:33Z
dc.date.accessioned2018-03-29T00:48:46Z
dc.date.available2018-03-29T00:48:46Z
dc.identifierJournal Of Molecular Structure. Elsevier Science Bv, v. 840, n. 41699, n. 133, n. 136, 2007.
dc.identifier0022-2860
dc.identifierWOS:000250069200018
dc.identifier10.1016/j.molstruc.2006.12.021
dc.identifierhttp://www.repositorio.unicamp.br/jspui/handle/REPOSIP/56525
dc.identifierhttp://www.repositorio.unicamp.br/handle/REPOSIP/56525
dc.identifierhttp://repositorio.unicamp.br/jspui/handle/REPOSIP/56525
dc.identifier.urihttp://repositorioslatinoamericanos.uchile.cl/handle/2250/1293391
dc.descriptionThe effect of attaching an additional fluorine atom at C-2 in 1-fluoropropane (FP), giving 1,2-difluoropropane (DFP), on its conformational equilibrium, is theoretically evaluated. This substitution causes critical implications on the conformer stabilities of DFP (TG, GT and GG conformations) and the steric and electrostatic interactions should favor the conformer with fluorine atoms trans. However, the gauche effect plays a major role in describing the energies balance in DFP, shifting the equilibrium towards the conformation in which the two fluorine atoms are gauche. The origin of this effect is discussed through an NBO analysis, which allows the evaluation of both classical and non-classical (hyperconjugation and bent bonds) interactions as the prevailing factors governing the conformational equilibrium of molecules containing the 1,2-difluoroethane fragment. (C) 2007 Elsevier B.V. All rights reserved.
dc.description840
dc.description41699
dc.description133
dc.description136
dc.languageen
dc.publisherElsevier Science Bv
dc.publisherAmsterdam
dc.publisherHolanda
dc.relationJournal Of Molecular Structure
dc.relationJ. Mol. Struct.
dc.rightsfechado
dc.rightshttp://www.elsevier.com/about/open-access/open-access-policies/article-posting-policy
dc.sourceWeb of Science
dc.subject1,2-difluoropropane
dc.subjectconformational analysis
dc.subjectgauche effect
dc.subjectNBO
dc.subjectAttractive Nonbonded Interactions
dc.subjectSteric Repulsion
dc.subjectBent Bonds
dc.subjectHyperconjugation
dc.subjectEthane
dc.titleConformational and stereoelectronic investigation in 1,2-difluoropropane: The gauche effect
dc.typeArtículos de revistas


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