Electronic structure of monosubstituted benzenes and X-ray emission spectroscopy4. Phenol

被引：0
|
作者：
V. D. Yumatov
A. V. Okotrub
G. G. Furin
N. F. Salakhutdinov
机构：
[1] Siberian Branch of the Russian Academy of Sciences,Institute of Inorganic Chemistry
[2] Siberian Branch of the Russian Academy of Sciences,Novosibirsk Institute of Organic Chemistry
来源：
Russian Chemical Bulletin | 1997年 / 46卷
关键词：
X-ray emission; O-Kα spectra; C-Kα spectra; MNDO; phenol;
D O I：
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学科分类号：
摘要：
The electronic structure of the phenol molecule in the gas phase was studied by X-ray emission spectroscopy (using the O-Kα and C-Kα spectra). MNDO calculations were performed, which made it possible to construct theoretical spectra and interpret experimental spectra. The structure of the molecular orbitals of phenol was compared with those of benzene and water. The π-interaction of the phenyl fragment with the oxygen-containing substituent was investigated. The contribution of the 2p atomic orbital of the oxygen atom to the π-HOMO of phenol is considerably less than that to lower-lying orbitals.
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页码：2074 / 2081
页数：7
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