Difference between (2)J(C2H3) and (2)J(C3H2) spin-spin couplings in heterocyclic five- and six-membered rings as a probe for studying sigma-ring currents: a quantum chemical analysist

dc.creatorContreras, RH
dc.creatordos Santos, FP
dc.creatorDucati, LC
dc.creatorTormena, CF
dc.date2010
dc.dateDEC
dc.date2014-11-15T13:09:49Z
dc.date2015-11-26T16:11:01Z
dc.date2014-11-15T13:09:49Z
dc.date2015-11-26T16:11:01Z
dc.date.accessioned2018-03-28T22:59:38Z
dc.date.available2018-03-28T22:59:38Z
dc.identifierMagnetic Resonance In Chemistry. Wiley-blackwell, v. 48, n. S151, n. S158, 2010.
dc.identifier0749-1581
dc.identifierWOS:000285487500018
dc.identifier10.1002/mrc.2669
dc.identifierhttp://www.repositorio.unicamp.br/jspui/handle/REPOSIP/61755
dc.identifierhttp://www.repositorio.unicamp.br/handle/REPOSIP/61755
dc.identifierhttp://repositorio.unicamp.br/jspui/handle/REPOSIP/61755
dc.identifier.urihttp://repositorioslatinoamericanos.uchile.cl/handle/2250/1267018
dc.descriptionFundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)
dc.descriptionConselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)
dc.descriptionAdequate analyses of canonical molecular orbitals (CMOs) can provide rather detailed information on the importance of different sigma-Fermi contact (FC) coupling pathways (FC term transmitted through the sigma-skeleton). Knowledge of the spatial distribution of CMOs is obtained by expanding them in terms of natural bond orbitals (NBOs). Their relative importance for transmitting the sigma-FC contribution to a given spin-spin coupling constants (SSCCs) is estimated by resorting to the expression of the FC term given by the polarisation propagator formalism. In this way, it is possible to classify the effects affecting such couplings in two different ways: delocalisation interactions taking place in the neighbourhood of the coupling nuclei and 'round the ring' effects. The latter, associated with sigma-ring currents, are observed to yield significant differences between the FC terms of (2)J(C2H3) and (2)J(C3H2) SSCCs which, consequently, are taken as probes to gauge the differences in sigma-ring currents for the five-membered rings (furan, thiophene, selenophene and pyrrol) and also for the six-membered rings (benzene, pyridine, protonated pyridine and N-oxide pyridine) used in the present study. Copyright (C) 2010 John Wiley & Sons, Ltd.
dc.description48
dc.description1
dc.descriptionS151
dc.descriptionS158
dc.descriptionFundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)
dc.descriptionConselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)
dc.descriptionCONICET [PIP 5119/05]
dc.descriptionUBATEC [X047]
dc.descriptionFundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)
dc.descriptionConselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)
dc.descriptionFAPESP [06/002783-9, 05/59649-0, 08/06282-0, 09/07765-7]
dc.descriptionCONICET [PIP 5119/05]
dc.descriptionUBATEC [X047]
dc.languageen
dc.publisherWiley-blackwell
dc.publisherMalden
dc.publisherEUA
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 coupling constant difference
dc.subjectsigma-ring current
dc.subjectfive-membered ring
dc.subjectsix-membered ring
dc.subjectPolarization Propagator Analysis
dc.subjectThrough-space Transmission
dc.subjectNmr-spectra
dc.subjectLone Pairs
dc.subjectConstants
dc.subjectDependence
dc.subjectProton
dc.subjectAtoms
dc.subjectMechanisms
dc.subjectOverlap
dc.titleDifference between (2)J(C2H3) and (2)J(C3H2) spin-spin couplings in heterocyclic five- and six-membered rings as a probe for studying sigma-ring currents: a quantum chemical analysist
dc.typeArtículos de revistas


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