Vertical electron affinities in substituted trimethylsilanes

The gas-phase negative electron affinities obtained by means of electron transmission spectroscopy (ETS) in the series (CH 3) 3SiX (with X = I, Br, Cl, Si(CH 3) 3, SCH 3, OCH 3, N(CH 3) 2, CH 3) are compared. The electron-acceptor properties of these compounds increase when the substituent contains...

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Bibliographic Details
Published in:Journal of organometallic chemistry 1997-12, Vol.549 (1), p.149-154
Main Authors: Modelli, Alberto, Scagnolari, Francesco, Distefano, Giuseppe, Dal Colle, Maurizio
Format: Article
Language:English
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Summary:The gas-phase negative electron affinities obtained by means of electron transmission spectroscopy (ETS) in the series (CH 3) 3SiX (with X = I, Br, Cl, Si(CH 3) 3, SCH 3, OCH 3, N(CH 3) 2, CH 3) are compared. The electron-acceptor properties of these compounds increase when the substituent contains third-row (or heavier) elements. Geometries and charge distributions in the neutral molecules are calculated at the 3–21G ∗ and 6–31G ∗∗ ab initio levels (except for X = I, Br). The LUMO energies predicted by 3–21G ∗, 6–31G ∗∗, ΔSCF and semiempirical MNDO calculations are compared with the resonance energy trend observed in the ET spectra.
ISSN:0022-328X
1872-8561
DOI:10.1016/S0022-328X(97)00407-5