Elsevier, Journal of Organometallic Chemistry, 2(598), p. 193-201
DOI: 10.1016/s0022-328x(99)00636-1
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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 SN2(0) and 〈rN−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 SN2(0) and 〈rN−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.