Analysis of Canonical Molecular Orbitals to Identify Fermi Contact Coupling Pathways. 1. Through-Space Transmission by Overlap of P-31 Lone Pairs

dc.creatorContreras, RH
dc.creatorGotelli, G
dc.creatorDucati, LC
dc.creatorBarbosa, TA
dc.creatorTormena, CF
dc.date2010
dc.date44197
dc.date2014-11-15T23:35:32Z
dc.date2015-11-26T17:22:34Z
dc.date2014-11-15T23:35:32Z
dc.date2015-11-26T17:22:34Z
dc.date.accessioned2018-03-29T00:10:00Z
dc.date.available2018-03-29T00:10:00Z
dc.identifierJournal Of Physical Chemistry A. Amer Chemical Soc, v. 114, n. 2, n. 1044, n. 1051, 2010.
dc.identifier1089-5639
dc.identifierWOS:000273400600045
dc.identifier10.1021/jp908970f
dc.identifierhttp://www.repositorio.unicamp.br/jspui/handle/REPOSIP/54546
dc.identifierhttp://www.repositorio.unicamp.br/handle/REPOSIP/54546
dc.identifierhttp://repositorio.unicamp.br/jspui/handle/REPOSIP/54546
dc.identifier.urihttp://repositorioslatinoamericanos.uchile.cl/handle/2250/1283636
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, a new approach to studying Coupling pathways for the Fermi contact term of NMR spin-spin Coupling constants (SSCCs) is presented. It is based on the known form of propagating the Fermi hole through a canonical Molecular orbital (CMO). It requires having an adequate spatial description of the relevant canonical molecular orbitals, which are obtained by expanding CMOs in terms of natural bond orbitals (NBOs). For detecting the relevant contributions of CMOs to it given Fermi contact (FC) pathway, the description of the FC in terms of the triplet polarization propagator (PP) is used. To appreciate the potential of this approach, dubbed FCCP-CMO (Fermi contact coupling pathways-CMO), it is applied to analyze the through-space transmission of the FC term of J(PP) SSCCs by overlap of the P lone pairs. This method can be applied using well-known quantum chemistry software without any further modification, which makes it appealing for use as a complement to SSCC Measurements by NMR spectroscopy.
dc.description114
dc.description2
dc.description1044
dc.description1051
dc.descriptionCONICET [5119/05]
dc.descriptionUBACYT [X-047]
dc.descriptionFundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)
dc.descriptionConselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)
dc.descriptionFundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)
dc.descriptionConselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)
dc.descriptionCONICET [5119/05]
dc.descriptionUBACYT [X-047]
dc.descriptionFAPESP [06/03980-2, 08/06282-0]
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.subjectPolarization Propagator Analysis
dc.subjectSpin-spin Couplings
dc.subjectCloppa-ippp Analysis
dc.subjectCoordination Chemistry
dc.subjectDistance Dependence
dc.subjectScalar Couplings
dc.subjectConstants
dc.subjectComplexes
dc.subjectDensity
dc.subjectMechanisms
dc.titleAnalysis of Canonical Molecular Orbitals to Identify Fermi Contact Coupling Pathways. 1. Through-Space Transmission by Overlap of P-31 Lone Pairs
dc.typeArtículos de revistas


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