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Please use this identifier to cite or link to this item: http://repositorio.ufla.br/jspui/handle/1/41802
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dc.creatorCoelho, Jakelyne V.-
dc.creatorFreitas, Matheus P.-
dc.date.accessioned2020-07-12T22:28:14Z-
dc.date.available2020-07-12T22:28:14Z-
dc.date.issued2010-02-
dc.identifier.citationCOELHO, J. V.; FREITAS, M. P. Orbital interactions in 2-Halocyclohexanones as analyzed by means of theoretical calculations. Journal of Molecular Structure: THEOCHEM, [S.l.], v. 941, n. 1-3, p. 53-55, Feb. 2010. DOI: 10.1016/j.theochem.2009.10.039.pt_BR
dc.identifier.urihttps://www.sciencedirect.com/science/article/abs/pii/S0166128009007398pt_BR
dc.identifier.urihttp://repositorio.ufla.br/jspui/handle/1/41802-
dc.description.abstractThe stereoelectronic interactions governing the conformational isomerism of 2-halocyclohexanones have been investigated by using an isodesmic reaction model. It has been found that 2-axial halogenation of cyclohexanone is thermodynamically favoured, whilst insertion of an equatorial bromine or iodine is not. Overall, inclusion of axial halogens in cyclohexanone is preferred to equatorial entrance and, according to NBO calculations, this behaviour is due to electron donation from nonbonding and C-X orbitals to πCO∗ antibonding orbital, in addition to steric and electrostatic effects.pt_BR
dc.languageen_USpt_BR
dc.publisherElsevierpt_BR
dc.rightsrestrictAccesspt_BR
dc.sourceJournal of Molecular Structure: THEOCHEMpt_BR
dc.subjectIsodesmic reactionpt_BR
dc.subjectConformational analysispt_BR
dc.subjectNBOpt_BR
dc.subject2-Halocyclohexanonespt_BR
dc.subjectNatural bond orbital (NBO)pt_BR
dc.titleOrbital interactions in 2-Halocyclohexanones as analyzed by means of theoretical calculationspt_BR
dc.typeArtigopt_BR
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