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

EDITH L. BOTEK; GUSTAVO A. AUCAR; MIKE G. CORY; MIKE C ZERNER

JOURNAL OF ORGANOMETALLIC CHEMISTRY

ELSEVIER SCIENCE SA

Lugar: Amsterdam; Año: 2000 vol. 598 p. 193 - 201

0022-328X

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 SN 2 (0) and ŽrN 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 SN 2 (0) and ŽrN  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.