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dc.contributor.CRUESPUniversidade Estadual de Campinaspt_BR
dc.typeArtigo de periódicopt_BR
dc.titleThe electronic origin of unusually large (n)J(FN) coupling constants in some fluoroximespt_BR
dc.contributor.authorFavaro, DCpt_BR
dc.contributor.authorContreras, RHpt_BR
dc.contributor.authorTormena, CFpt_BR
unicamp.author.emailtormena@iqm.unicamp.brpt_BR
unicamp.authorFavaro, Denize C. Tormena, Claudio F. Univ Estadual Campinas, Inst Chem, BR-13084971 Sao Paulo, Brazilpt_BR
unicamp.authorContreras, Ruben H. Univ Buenos Aires, FCEyN, Dept Phys, Buenos Aires, DF, Argentinapt_BR
unicamp.authorContreras, Ruben H. Consejo Nacl Invest Cient & Tecn, IFIBA, RA-1033 Buenos Aires, DF, Argentinapt_BR
dc.subject(n)J(FN) through space coupling constantspt_BR
dc.subjectoverlap matrixpt_BR
dc.subjectlone pairs interactionpt_BR
dc.subjectd(FN) dependencept_BR
dc.subject.wosThrough-space Transmissionpt_BR
dc.subject.wosNonbonded Interactionspt_BR
dc.subject.wosSpinpt_BR
dc.subject.wosBondpt_BR
dc.subject.wosExchangept_BR
dc.subject.wosAtomspt_BR
dc.subject.wosApproximationpt_BR
dc.subject.wosSoppa(ccsd)pt_BR
dc.subject.wosTermspt_BR
dc.subject.wosSoppapt_BR
dc.description.abstractSOPPA(CCSD) calculations show that the FC term is the most important contribution to the through-space transmission of J(FN) coupling constants for the fluoroximes studied in this work. Because of the well-known behavior of FC term, a new rationalization for the experimental (TS)J(FN) SSCC is presented. It is mainly based on the overlapmatrix (S-ij) between fluorine and nitrogen lone pairs obtained from NBO analyses. An expression is proposed to take into account the influence of the electronic density (D-ij) between coupled nuclei as well as the s% character at the site of the coupling nuclei of bonds and non-bonding electron pairs involved in D-ij. In using this approach, a linear correlation between (TS)J(FN) versus D-ij is obtained. The most important aspect of this rationalization is related to the facility for understanding the behavior of some unusual experimental coupling constants. It is shown that, at least in this case, the electronic origin of the so-called through-space coupling is transmitted through to the overlap of orbitals on the coupled atoms, suggesting that, at least for these compounds, instead of through-space coupling, it should better be dubbed as 'through overlapping orbital coupling'. Copyright (C) 2013 John Wiley & Sons, Ltd.pt
dc.relation.ispartofMagnetic Resonance In Chemistrypt_BR
dc.relation.ispartofabbreviationMagn. Reson. Chem.pt_BR
dc.publisher.cityHobokenpt_BR
dc.publisher.countryEUApt_BR
dc.publisherWiley-blackwellpt_BR
dc.date.issued2013pt_BR
dc.date.monthofcirculationJUNpt_BR
dc.identifier.citationMagnetic Resonance In Chemistry. Wiley-blackwell, v. 51, n. 6, n. 334, n. 338, 2013.pt_BR
dc.language.isoenpt_BR
dc.description.volume51pt_BR
dc.description.issuenumber6pt_BR
dc.description.initialpage334pt_BR
dc.description.lastpage338pt_BR
dc.rightsfechadopt_BR
dc.rights.licensehttp://olabout.wiley.com/WileyCDA/Section/id-406071.htmlpt_BR
dc.sourceWeb of Sciencept_BR
dc.identifier.issn0749-1581pt_BR
dc.identifier.wosidWOS:000319969200003pt_BR
dc.identifier.doi10.1002/mrc.3950pt_BR
dc.description.sponsorshipFundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)pt_BR
dc.description.sponsorshipConselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)pt_BR
dc.description.sponsorshipCONICET [PIP 0369/10]pt_BR
dc.description.sponsorshipUBATEC scientific programmingpt_BR
dc.description.sponsorship1Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)pt_BR
dc.description.sponsorship1Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)pt_BR
dc.description.sponsordocumentnumberFAPESP [2010/10993-9]pt
dc.description.sponsordocumentnumberCONICET [PIP 0369/10]pt
dc.date.available2014-08-01T18:23:19Z
dc.date.available2015-11-26T17:55:59Z-
dc.date.accessioned2014-08-01T18:23:19Z
dc.date.accessioned2015-11-26T17:55:59Z-
dc.description.provenanceMade available in DSpace on 2014-08-01T18:23:19Z (GMT). No. of bitstreams: 0 Previous issue date: 2013en
dc.description.provenanceMade available in DSpace on 2015-11-26T17:55:59Z (GMT). No. of bitstreams: 0 Previous issue date: 2013en
dc.identifier.urihttp://www.repositorio.unicamp.br/jspui/handle/REPOSIP/78129
dc.identifier.urihttp://repositorio.unicamp.br/jspui/handle/REPOSIP/78129-
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