Artículo
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
Fecha de publicación:
03/2000
Editorial:
Elsevier Science Sa
Revista:
Journal of Organometallic Chemistry
ISSN:
0022-328X
Idioma:
Inglés
Tipo de recurso:
Artículo publicado
Clasificación temática:
Resumen
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.
Archivos asociados
Licencia
Identificadores
Colecciones
Articulos(IMIT)
Articulos de INST.DE MODELADO E INNOVACION TECNOLOGICA
Articulos de INST.DE MODELADO E INNOVACION TECNOLOGICA
Citación
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
Compartir