Mostrar el registro sencillo del ítem
dc.contributor.author
Provasi, Patricio Federico
dc.contributor.author
Sauer, Stephan P. A.
dc.date.available
2017-05-31T21:54:01Z
dc.date.issued
2006-06
dc.identifier.citation
Provasi, Patricio Federico; Sauer, Stephan P. A.; On the angular dependence of the vicinal fluorine-fluorine coupling constant in 1,2-difluoroethane: deviation from a karplus-like shape; American Chemical Society; Journal Of Chemical Theory And Computation; 2; 4; 6-2006; 1019-1027
dc.identifier.issn
1549-9618
dc.identifier.uri
http://hdl.handle.net/11336/17239
dc.description.abstract
The angular dependence of the vicinal fluorine−fluorine coupling constant, 3JFF, for 1,2-difluoroethane has been investigated with several polarization propagator methods. 3JFF and its four Ramsey contributions were calculated using the random phase approximation (RPA), its multiconfigurational generalization, and both second-order polarization propagator approximations (SOPPA and SOPPA(CCSD)), using locally dense basis sets. The geometries were optimized for each dihedral angle at the level of density functional theory using the B3LYP functional and fourth-order Møller−Plesset perturbation theory. The resulting coupling constant curves were fitted to a cosine series with 8 coefficients. Our results are compared with those obtained previously and values estimated from experiment. It is found that the inclusion of electron correlation in the calculation of 3JFF reduces the absolute values. This is mainly due to changes in the FC contribution, which for dihedral angles around the trans conformation even changes its sign. This sign change is responsible for the breakdown of the Karplus-like curve.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
American Chemical Society
dc.rights
info:eu-repo/semantics/openAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject
Spin-Spin Coupling Constant
dc.subject
Flurine
dc.subject
Karplus-Curve
dc.subject
Vicinal Coupling Constant
dc.subject.classification
Física Atómica, Molecular y Química
dc.subject.classification
Ciencias Físicas
dc.subject.classification
CIENCIAS NATURALES Y EXACTAS
dc.title
On the angular dependence of the vicinal fluorine-fluorine coupling constant in 1,2-difluoroethane: deviation from a karplus-like shape
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2017-05-17T13:47:11Z
dc.identifier.eissn
1549-9626
dc.journal.volume
2
dc.journal.number
4
dc.journal.pagination
1019-1027
dc.journal.pais
Estados Unidos
dc.journal.ciudad
Washington DC
dc.description.fil
Fil: Provasi, Patricio Federico. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas Naturales y Agrimensura; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
dc.description.fil
Fil: Sauer, Stephan P. A.. Universidad de Copenhagen; Dinamarca
dc.journal.title
Journal Of Chemical Theory And Computation
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/http://pubs.acs.org/doi/abs/10.1021%2Fct6000973
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1021/ct6000973
Archivos asociados