A comparative quantum-chemical analysis of electronic structures and spectroscopic parameters of cycloalkanes and cyclopolysilanes

被引：0
|
作者：
N. D. Chuvylkin
V. M. Promyslov
机构：
[1] Russian Academy of Sciences,N. D. Zelinsky Institute of Organic Chemistry
来源：
Russian Chemical Bulletin | 1997年 / 46卷
关键词：
cyclopolysilanes; cycloalkanes; ionization potentials; electronic absorption spectra; quantum-chemical analysis; the Huzinaga method with allowance for electronic relaxation; INDO approximation;
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学科分类号：
摘要：
A comparative quantum-chemical analysis of the electronic structures and spectroscopic parameters of the cycloalkanes C3H6, C4H8, C5H10, and C6H12 and their silicon analogs Si3H6, Si4H8, Si5H10 and Si6H12 was performed in the framework of the SCF MO LCAO method in the INDO approximation. Qualitative interpretation of “abnormal” ionization potentials and energies of electronic absorption spectra of cyclopolysilanes has been given.
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页码：1057 / 1059
页数：2
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