Stereochemical dependence of NMR geminal spin-spin coupling constants

dc.creatorContreras, RH
dc.creatorProvasi, PF
dc.creatordos Santos, FP
dc.creatorTormena, CF
dc.date2009
dc.dateFEB
dc.date2014-11-19T04:29:24Z
dc.date2015-11-26T17:57:24Z
dc.date2014-11-19T04:29:24Z
dc.date2015-11-26T17:57:24Z
dc.date.accessioned2018-03-29T00:40:58Z
dc.date.available2018-03-29T00:40:58Z
dc.identifierMagnetic Resonance In Chemistry. Wiley-blackwell, v. 47, n. 2, n. 113, n. 120, 2009.
dc.identifier0749-1581
dc.identifier1097-458X
dc.identifierWOS:000262912900004
dc.identifier10.1002/mrc.2359
dc.identifierhttp://www.repositorio.unicamp.br/jspui/handle/REPOSIP/75200
dc.identifierhttp://www.repositorio.unicamp.br/handle/REPOSIP/75200
dc.identifierhttp://repositorio.unicamp.br/jspui/handle/REPOSIP/75200
dc.identifier.urihttp://repositorioslatinoamericanos.uchile.cl/handle/2250/1291476
dc.descriptionFundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)
dc.descriptionConselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)
dc.descriptionIn this work it was sought to explore the versatility of germinal spin-spin coupling constants, (2)J(XY) SSCCs, as probes for stereochemical studies. A set of compounds, where their experimental (2)J(XY) SSCCs through the X-C-Y molecular fragment are predicted to be sensitive to hyperconjugative interactions involving either bonding or antibonding orbitals containing the C carbon atom ('coupling pathway'), were analyzed. SSCC calculations were performed for some selected examples using the second order polarization propagator approximation (SOPPA) method or within the DFT-B3LYP framework. Hyperconjugative interactions were calculated within the Natural Bond Orbital (NBO) approach. Results are condensed in two qualitative rules: Rule I-M - hyperconjugative interactions transferring charge into the coupling pathway yield a positive increase to the Fermi contact (FC), contribution to K-2(XY) reduced spin-spin coupling constants (RSSCC), and Rule IIM - hyperconjugative interactions transferring charge from the coupling pathway yield a negative increase to the FC contribution to K-2(XY) RSSCC. Copyright (C) 2008 John Wiley & Sons, Ltd.
dc.description47
dc.description2
dc.description113
dc.description120
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 [X222]
dc.descriptionUNNE
dc.descriptionFundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)
dc.descriptionConselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)
dc.descriptionFAPESP [06/03980-2, 05/59649-0]
dc.descriptionCONICET [PIP 5119/05]
dc.descriptionUBATEC [X222]
dc.languageen
dc.publisherWiley-blackwell
dc.publisherHoboken
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 spin-spin coupling constants
dc.subjecthyperconjugative interactions
dc.subjectstereochemical analysis
dc.subjectDensity-functional Theory
dc.subjectHydroxymethyl Group Conformation
dc.subjectMolecular-structure
dc.subjectTransmission Mechanisms
dc.subjectCorrelated Calculations
dc.subjectScalar Couplings
dc.subjectDft Calculations
dc.subjectBasis-sets
dc.subjectSaccharides
dc.subjectAtoms
dc.titleStereochemical dependence of NMR geminal spin-spin coupling constants
dc.typeArtículos de revistas


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