Recent advances in the production of cyclohexasilane have produced a new series of silicon halide compounds that undergo a flattening of the six-membered silicon ring when coordinated with two apical halide ions (Cl-; Br-; I-) and small organic molecules to give an unusual 'inverse sandwich' structure. The effects of this coordinated geometry are due to charge redistribution and covalent interaction between silicon atoms and the coordinating atoms. This results in a different geometry and a corresponding negative chemical shift in 29Si NMR spectra observed experimentally . A variety of functionals have been tested for their performance in simulating these coordinated geometries, chemical shift in NMR spectra, and binding energies for this novel class of materials. Hybrid PBE or LC-?PBE functionals are found to be the most accurate in the calculation of these parameters.

Theoretical modeling of silicon halides

245th National Meeting (2013)

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