Radical anions of hypervalent silicon compounds: 1-substituted silatranes

被引：13

作者：

Belogolova, Elena F. ^{[1
]}

Vakul'skaya, Tamara I. ^{[1
]}

Sidorkin, Valery F. ^{[1
]}

机构：

[1] Russian Acad Sci, Siberian Branch, AE Favorsky Irkutsk Inst Chem, Irkutsk 664033, Russia

来源：

PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2015年 / 17卷 / 19期

关键词：

SPIN-RESONANCE SPECTRA; AB-INITIO; ELECTROCHEMICAL OXIDATION; VIBRATIONAL-SPECTRA; ELECTRON-DENSITY; CATION RADICALS; G-VALUES; BENZENE; MODEL; MOLECULES;

D O I：

10.1039/c4cp06046f

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The first representatives of the radical anions of silatranes XSi(OCH2CH2)(3)N - 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-center dot, 2a-center dot, 2b-center dot, and 2c-center dot 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 a(N), a(H) 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(-center dot)) are in good mutual agreement.

引用

页码：12735 / 12746

页数：12

共 50 条

[1] Electrooxidation of Hypercoordinated Derivatives of Silicon and Reactivity of Their Electrogenerated Cation Radicals: 1-Substituted Silatranes
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[2] NITROGEN-CONTAINING ORGANO-SILICON COMPOUNDS .90. STRENGTH OF N-]SI BOND IN 1-SUBSTITUTED SILATRANES AND 1-SUBSTITUTED 3-HOMOSILATRANES
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