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Issue 19, 2015
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Radical anions of hypervalent silicon compounds: 1-substituted silatranes

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Abstract

The first representatives of the radical anions of silatranes XSi(OCH2CH2)3N – organic derivatives of the pentacoordinate silicon atom (X = Ph, 1; p-NO2PhO, 2a; m-NO2PhO, 2b; o-NO2PhO, 2c) – were obtained and characterized by EPR spectroscopy. The structure of 1˙, 2a˙, 2b˙, and 2c˙ in polar solvents (C-PCM and COSMO models) was studied at the UMP2 and UB3PW91 levels of theory. The variation of structural characteristics and pentacoordinate character of the silicon atom in 1, 2 upon the attachment of an additional electron to them is discussed. The experimental hyperfine coupling constants aN, aH and those calculated with the UTPSSh/IGLOIII and UB3LYP/N07D methods using the UB3PW91 geometry (taking into account an effect of the potassium cation in the case of 1˙) are in good mutual agreement.

Graphical abstract: Radical anions of hypervalent silicon compounds: 1-substituted silatranes

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Article information


Submitted
24 Dec 2014
Accepted
15 Apr 2015
First published
23 Apr 2015

Phys. Chem. Chem. Phys., 2015,17, 12735-12746
Article type
Paper

Radical anions of hypervalent silicon compounds: 1-substituted silatranes

E. F. Belogolova, T. I. Vakul'skaya and V. F. Sidorkin, Phys. Chem. Chem. Phys., 2015, 17, 12735
DOI: 10.1039/C4CP06046F

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