Experimental and theoretical investigation of NMR (2)J(HH) coupling constant on six-membered ring systems containing oxygen or sulfur atoms

dc.creatorTormena, CF
dc.creatorVilcachagua, JD
dc.creatorKarcher, V
dc.creatorRittner, R
dc.creatorContreras, RH
dc.date2007
dc.dateJUL
dc.date2014-11-18T09:30:58Z
dc.date2015-11-26T16:53:33Z
dc.date2014-11-18T09:30:58Z
dc.date2015-11-26T16:53:33Z
dc.date.accessioned2018-03-28T23:40:40Z
dc.date.available2018-03-28T23:40:40Z
dc.identifierMagnetic Resonance In Chemistry. John Wiley & Sons Ltd, v. 45, n. 7, n. 590, n. 594, 2007.
dc.identifier0749-1581
dc.identifierWOS:000247436900009
dc.identifier10.1002/mrc.2014
dc.identifierhttp://www.repositorio.unicamp.br/jspui/handle/REPOSIP/66349
dc.identifierhttp://www.repositorio.unicamp.br/handle/REPOSIP/66349
dc.identifierhttp://repositorio.unicamp.br/jspui/handle/REPOSIP/66349
dc.identifier.urihttp://repositorioslatinoamericanos.uchile.cl/handle/2250/1276613
dc.descriptionTheoretical and experimental (2)J(HH) coupling constants for six-membered rings containing oxygen or sulfur atoms were studied to investigate whether the (2)J(HH) coupling constant can be used for stereoelectronic studies in heterocyclohexanes, instead of (1)J(CH), because it is well known that experimental measurements of (2)J(HH) coupling constants at low temperature are much easier to determine than the corresponding (1)J(CH) couplings. For all compounds studied here, the (2)J(HH) coupling constants are affected by sigma*(C-H) antibonding occupancy together with bond angle effects. For cyclohexane and oxygen-containing compounds, the influence on the geminal coupling for H-ax-C-2-H-eq and for X-l-C-2-X-3 (X = O and C), bond angles are more pronounced than for the sulfur derivatives. Copyright (c) 2007 John Wiley & Sons, Ltd.
dc.description45
dc.description7
dc.description590
dc.description594
dc.languageen
dc.publisherJohn Wiley & Sons Ltd
dc.publisherChichester
dc.publisherInglaterra
dc.relationMagnetic Resonance In Chemistry
dc.relationMagn. Reson. Chem.
dc.rightsfechado
dc.rightshttp://olabout.wiley.com/WileyCDA/Section/id-406071.html
dc.sourceWeb of Science
dc.subjectgeminal spin-spin coupling constant
dc.subjecthyperconjugative interactions
dc.subjectbond angle
dc.subjectsix-membered ring
dc.subjectCorrelated Molecular Calculations
dc.subjectH-1-nmr Chemical-shifts
dc.subjectHydrogen Bond Lengths
dc.subjectGaussian-basis Sets
dc.subjectStereoelectronic Interpretation
dc.subjectAngular-dependence
dc.subjectRotational Barrier
dc.subjectDensity
dc.subject1,3-dioxanes
dc.subjectExchange
dc.titleExperimental and theoretical investigation of NMR (2)J(HH) coupling constant on six-membered ring systems containing oxygen or sulfur atoms
dc.typeArtículos de revistas


Este ítem pertenece a la siguiente institución