QR-SCMEH-MO calculations on the complex [Pt (SnCl _3) _5] ~(3-): Electronic structure, UV-visible spectrum, magnetic properties, and bond energy

摘要

A molecular orbital study via the QR-SCMEH-MO (quasi-relativistic self consistent modified extended Hückel molecular orbital) method has been carried out on the unusual Pt 5- coordinated complex Pt (SnCl _3) _5 ~(3-). The computed UV-Visible spectral data and NMR parameters are found to be in good agreement with the reported experimental values. In addition, the magnetic susceptibility and Pt-Sn bond energy have been calculated, although there are no reported experimental data with which to compare these results. Pt-Sn bond energies of other Pt-SnX _3 (X = Cl, Br) systems and are compared with proposed bond energy trends based on NMR and observed bond distances.