Abstract

We have calculated the 29Si NMR shielding for the chlorosilanes, SiH x Cl 4− x , using both the coupled Hartree-Fock method and the random phase approximation localized-orbital local-origins method, obtaining trends in good agreement with experiment for the first part of the series. Calculated inner-shell electron energy-loss spectra show a substantial stabilization of the LUMO between SiH 4 and SiH 3Cl. Analysis of the paramagnetic part of the shielding in SiH 3Cl shows a large contribution from the HOMO, which is of predominant Cl 3p π type but with a significant SiH σ * contribution. This orbital interacts with the LUMO of predominant SiCl σ * type, in the presence of the magnetic field, strongly deshielding the Si.

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