Abstract
The photoelectron (PE) spectra of silatranes (1), 2,8,9-trioxa-5-aza-1-silabicyclo [3.3.3] undecanes, have been analyzed and partially reinvestigated. In the PE spectra of 1 the bands in the 8.2–8.9 eV region, which were previously ascribed to the lone electron pair (LEP) orbital of the nitrogen atom or the SiN bond, are due to the presence of impurities, the products of incomplete hydrolysis. Interpretation of the bands in the PE spectra of pure compounds was carried out by analysis of orbital-correlation diagrams and results of MNDO and AM1 calculations. The first ionization potential of1 is associated with a MO localized to a great extent on the axial X-Si-N fragment. The increase with shortening of the Si-N distance is related to the corresponding increase in the degree of noncoplanarity of the nitrogen atom when its LEP is involved in the hypervalent X-Si-N bond.
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Sidorkin, V.F., Balakhchi, G.K. Photoelectron spectra and orbital structures of silatranes: Organic derivatives of pentacoordinate silicon. Struct Chem 5, 189–195 (1994). https://doi.org/10.1007/BF02262841
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DOI: https://doi.org/10.1007/BF02262841