DFT(B3LYP) calculations of silatranes and their radical cations. First ionization potentials

被引：0

作者：

V. V. Belyaeva

Yu. L. Frolov

M. G. Voronkov

机构：

[1] Russian Academy of Sciences,A. E. Favorskii Institute of Chemistry, Siberian Division

来源：

Journal of Structural Chemistry | 2005年 / 46卷

关键词：

silatranes; quantum chemical calculations; ionization potential;

D O I：

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学科分类号：

摘要：

DFT(B3LYP) and 2 quantum chemical calculations have been performed for 1-substituted silatranes XSi(OCH2CH2)N (X = H, CH3, CH2Cl, F), their radical cations, and first ionization potentials (IP1) of these silatranes. The calculated values of IP1 agree well with the experiment and make it possible to assign the first band to IP1 in the photoelectron spectra. Analysis of spin density distribution and electronic charges in the radical cations suggests that ionization occurs mainly due to the lone electron pair of nitrogen, participating in intramolecular coordination. The N → Si interaction is broken, and the N...Si distance increases to 335–340 pm.

引用

页码：1072 / 1076

页数：4

共 20 条

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