A Comparison between Crystallographic and Theoretical Structures for Three Hypervalent RSnCl3 Compounds

Abstract

Three compounds of the general formula RSnCl3, where R contains an additional potential donor atom (i.e. O or Cl), have been subjected to ab initio geometry optimisation calculations. The interatomic parameters of the optimised geometries (calculated using Hartree-Fock (HF) theory, Density Functional Theory (DFT) and hybrid HF/DFT (B3LYP) theories, each employing the LanL2DZ basis set) are compared with previously determined crystallographic results. The study shows that Sn...O hypervalent interactions persist in the theoretical gas phase structures emphasising the chemical importance of such interactions. By contrast, intramolecular Sn...Cl interactions seen in the solid state do not persist in the theoretical structures suggesting that these may arise as a result of crystal packing effects.