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dc.contributor.author
Del Bene, Janet E.
dc.contributor.author
Provasi, Patricio Federico
dc.contributor.author
Alkorta, Ibon
dc.contributor.author
Elguero, José
dc.date.available
2017-05-24T20:06:57Z
dc.date.issued
2008-09
dc.identifier.citation
Del Bene, Janet E.; Provasi, Patricio Federico; Alkorta, Ibon; Elguero, José; Resolving an apparent discrepancy between theory and experiment: spin–spin coupling constants for FCCF; Wiley; Magnetic Resonance In Chemistry; 46; 11; 9-2008; 1003-1006
dc.identifier.issn
0749-1581
dc.identifier.uri
http://hdl.handle.net/11336/16930
dc.description.abstract
Ab initio equation of motion coupled cluster singles and doubles (EOM–CCSD) and second-order polarization propagator approximation (SOPPA) calculations have been performed to evaluate spin–spin coupling constants for FCCF (difluoroethyne). The computed EOM-CCSD value of 3J(F–F) obtained at the experimental geometry of this molecule supports the previously reported experimental value of 2.1 Hz, thereby resolving an apparent discrepancy between theory and experiment. This coupling constant exhibits a strong dependence on the C–C and C–F distances, and its small positive value results from a sensitive balance of paramagnetic spin-orbit (PSO) and spin-dipole (SD) terms. The three other unique FCCF coupling constants 1J(C–C), 1J(C–F), and 2J(C–F) have also been reported and compared with experimental data. While 1J(C–F) is in agreement with experiment, the computed value of 2J(C–F) is larger than our estimate of the experimental coupling constant.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
Wiley
dc.rights
info:eu-repo/semantics/openAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject
Difluoroethyne
dc.subject
Spin–Spin Coupling Constants
dc.subject
Eom–Ccsd
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Soppa
dc.subject.classification
Física Atómica, Molecular y Química
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Ciencias Físicas
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CIENCIAS NATURALES Y EXACTAS
dc.title
Resolving an apparent discrepancy between theory and experiment: spin–spin coupling constants for FCCF
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2017-05-17T13:47:19Z
dc.identifier.eissn
1097-458X
dc.journal.volume
46
dc.journal.number
11
dc.journal.pagination
1003-1006
dc.journal.pais
Reino Unido
dc.journal.ciudad
Chichester
dc.description.fil
Fil: Del Bene, Janet E.. Youngstown State University; Estados Unidos
dc.description.fil
Fil: Provasi, Patricio Federico. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Nordeste. Instituto de Modelado e Innovación Tecnológica. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas Naturales y Agrimensura. Instituto de Modelado e Innovación Tecnologica; Argentina
dc.description.fil
Fil: Alkorta, Ibon. Consejo Superior de Investigaciones Científicas. Centro de Química Orgánica. Instituto de Química Médica; España
dc.description.fil
Fil: Elguero, José. Consejo Superior de Investigaciones Científicas. Centro de Química Orgánica. Instituto de Química Médica; España
dc.journal.title
Magnetic Resonance In Chemistry
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/http://onlinelibrary.wiley.com/doi/10.1002/mrc.2304/abstract
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1002/mrc.2304
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