Electronic interactions and their influence on the conformational stability of trans-2-halocyclopentanol

dc.creatorTormena, CF
dc.creatordos Santos, FP
dc.creatorNeto, AC
dc.creatorRittner, R
dc.creatorYoshinaga, F
dc.creatorTemistocles, JCT
dc.date2007
dc.date43101
dc.date2014-11-17T10:30:45Z
dc.date2015-11-26T17:28:24Z
dc.date2014-11-17T10:30:45Z
dc.date2015-11-26T17:28:24Z
dc.date.accessioned2018-03-29T00:15:32Z
dc.date.available2018-03-29T00:15:32Z
dc.identifierJournal Of Physical Chemistry A. Amer Chemical Soc, v. 111, n. 2, n. 295, n. 298, 2007.
dc.identifier1089-5639
dc.identifierWOS:000243388500015
dc.identifier10.1021/jp066026f
dc.identifierhttp://www.repositorio.unicamp.br/jspui/handle/REPOSIP/64529
dc.identifierhttp://www.repositorio.unicamp.br/handle/REPOSIP/64529
dc.identifierhttp://repositorio.unicamp.br/jspui/handle/REPOSIP/64529
dc.identifier.urihttp://repositorioslatinoamericanos.uchile.cl/handle/2250/1285050
dc.descriptionConformational preferences and electronic interactions of trans-2-fluorocyclopentanol (1), trans-2-chlorocyclopentanol (2), and trans-2-bromocyclopentanol (3) were analyzed using experimental and theoretical (3)J(HH) coupling constants, theoretical calculations, and natural bond orbital (NBO) analysis. The conformational equilibria of compounds 1-3 can be represented by their diaxial and diequatorial conformers as supported by theoretical calculations. From (3)J(HH) coupling constant values, it can be found that the diequatorial conformer is present in the equilibrium as 55% for compound 1 and as 60% for compounds 2 and 3. This behavior is in agreement with orbital interaction analyses obtained from NBO.
dc.description111
dc.description2
dc.description295
dc.description298
dc.languageen
dc.publisherAmer Chemical Soc
dc.publisherWashington
dc.publisherEUA
dc.relationJournal Of Physical Chemistry A
dc.relationJ. Phys. Chem. A
dc.rightsfechado
dc.sourceWeb of Science
dc.subjectSpin Coupling-constants
dc.subjectTheoretical Approach
dc.subjectDensity
dc.subjectNmr
dc.subjectPseudorotation
dc.subjectSolvation
dc.subjectExchange
dc.subjectCyclopentane
dc.subjectSpectroscopy
dc.subjectCyclohexane
dc.titleElectronic interactions and their influence on the conformational stability of trans-2-halocyclopentanol
dc.typeArtículos de revistas


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