A study of the electronic structure of the hexafluorobenzene and pentafluorobenzene molecules by ultrasoft X-ray emission spectroscopy

被引：0
|
作者：
N. V. Davydova
V. D. Yumatov
机构：
[1] Novosibirsk State Pedagogical University,Research Institute of the Chemistry of Antioxidants
来源：
Russian Journal of Physical Chemistry A | 2010年 / 84卷
关键词：
Fluorine; Quantum Chemical Calculation; High Occupied Molecular Orbital; Theoretical Spectrum; Hexafluorobenzene;
D O I：
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中图分类号：
学科分类号：
摘要：
The electronic structure of the hexafluorobenzene and pentafluorobenzene molecules was studied by ultrasoft X-ray emission spectroscopy. The FKα and CKα spectra of these compounds in the gas phase were obtained. The results of quantum-chemical calculations performed at the RHF/STO-6G//6-31G level were used to construct the theoretical spectra. The highest occupied molecular orbitals were found to consist largely of the 2pπ carbon atomic orbitals. The contribution of fluorine orbitals was small. π-Type interactions mainly involved deeper valence orbitals.
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页码：33 / 38
页数：5
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