A Study of Electronic Structure of Diethyldiphenylsilane by X-Ray Emission Spectroscopy and Density Functional Theory Methods

被引：0
|
作者：
Danilenko, T. N. [1 ]
Tatevosyan, M. M. [1 ]
Vlasenko, V. G. [1 ]
机构：
[1] Southern Fed Univ, Res Inst Phys, Rostov Na Donu 344090, Russia
来源：
RUSSIAN JOURNAL OF GENERAL CHEMISTRY | 2019年 / 89卷 / 11期
关键词：
organosilicon compounds; ethynylphenylsilanes; electronic structure; X-ray emission spectroscopy; density functional theory;
D O I：
10.1134/S1070363219110100
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
X-Ray spectroscopy and DFT study of the electronic structure and chemical bonds of the silicon atom and its surrounding in the molecule of (HC equivalent to C)(2)SiPh2 has been performed. The X-ray emission Si K beta(1) spectrum has been registered and the electronic structure of diethynyldiphenylsilane and C2H2 has been simulated. The valence bands electronic states density distribution for the silicon atom and the carbon atoms of the phenyl and ethynyl groups has been obtained. The theoretical results are in good agreement with the experimental ones, allowing detailed description of the mechanism of the electronic structure formation of the valence bond in (HC equivalent to C)(2)SiPh2.
引用
收藏
页码：2224 / 2228
页数：5
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