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dc.contributor.author Botek, Edith L.
dc.contributor.author Aucar, Gustavo Adolfo
dc.contributor.author Cory, Marshall G.
dc.contributor.author Zerner, Michael C.
dc.date.available 2017-08-11T22:54:05Z
dc.date.issued 2000-03
dc.identifier.citation Botek, Edith L.; Aucar, Gustavo Adolfo; Cory, Marshall G.; Zerner, Michael C.; Implementation of the IPPP–CLOPPA–INDO/S method for the study of indirect nuclear spin coupling constants and its application to molecules containing tin nuclei; Elsevier Science Sa; Journal of Organometallic Chemistry; 598; 2; 3-2000; 193-201
dc.identifier.issn 0022-328X
dc.identifier.uri http://hdl.handle.net/11336/22283
dc.description.abstract The inner projection of the polarization propagator, using contributions from localized orbitals, IPPP–CLOPPA, and using the intermediate neglect of the differential overlap model parameterized for spectroscopy, INDO/S, was implemented and used to calculate indirect nuclear spin coupling constants. The resulting model was tested on a group of small- and medium-size model compounds by comparing its performance with that of other semi-empirical methods and experiments where available. It is shown that in general the INDO/S approximation with the use of S N 2 (0) and r N −3 atomic parameters taken from the INDO and AM1 approaches is the most suitable scheme to describe coupling constants. The introduction of atomic parameters for S N 2 (0) and r N −3 in the case of heavy nuclei like Sn, is a critical step. The correction of the bonding beta parameter for this nucleus was also necessary within the INDO/S approximation to improve the accuracy and to better account for indirect relativistic effects. The application of this parameterization was accomplished in a series of tetrastannacyclohexanes and different pathways for coupling transmission were analyzed.
dc.format application/pdf
dc.language.iso eng
dc.publisher Elsevier Science Sa
dc.rights info:eu-repo/semantics/restrictedAccess
dc.rights.uri https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
dc.subject INDO/S
dc.subject TIN
dc.subject INDIRECT NUCLEAR SPIN COUPLING CONSTANTS
dc.subject IPPP–CLOPPA–INDO/S
dc.subject ATOMIC PARAMETERS
dc.subject RELATIVISTIC EFFECTS
dc.subject.classification Otras Ciencias Físicas
dc.subject.classification Ciencias Físicas
dc.subject.classification CIENCIAS NATURALES Y EXACTAS
dc.title Implementation of the IPPP–CLOPPA–INDO/S method for the study of indirect nuclear spin coupling constants and its application to molecules containing tin nuclei
dc.type info:eu-repo/semantics/article
dc.type info:ar-repo/semantics/artículo
dc.type info:eu-repo/semantics/publishedVersion
dc.date.updated 2017-08-04T15:40:51Z
dc.journal.volume 598
dc.journal.number 2
dc.journal.pagination 193-201
dc.journal.pais Países Bajos
dc.journal.ciudad Amsterdam
dc.description.fil Fil: Botek, Edith L.. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas Naturales y Agrimensura; Argentina
dc.description.fil Fil: Aucar, Gustavo Adolfo. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas Naturales y Agrimensura; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
dc.description.fil Fil: Cory, Marshall G.. University of Florida; Estados Unidos
dc.description.fil Fil: Zerner, Michael C.. University of Florida; Estados Unidos
dc.journal.title Journal of Organometallic Chemistry
dc.relation.alternativeid info:eu-repo/semantics/altIdentifier/url/https://doi.org/10.1016/S0022-328X(99)00636-1
dc.relation.alternativeid info:eu-repo/semantics/altIdentifier/url/http://www.sciencedirect.com/science/article/pii/S0022328X99006361


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info:eu-repo/semantics/restrictedAccess Excepto donde se diga explícitamente, este item se publica bajo la siguiente descripción: Atribución-NoComercial-SinDerivadas 2.5 Argentina (CC BY-NC-ND 2.5 AR)