Photoelectron spectra and electronic structure of boron difluoride β-diketonates with aromatic substituents

被引：0
|
作者：
V. I. Vovna
S. A. Tikhonov
I. B. Lvov
机构：
[1] Far Eastern Federal University,
来源：
Russian Journal of Physical Chemistry A | 2013年 / 87卷
关键词：
electronic structure; boron difluoride β-diketonates; photoelectron spectroscopy; electronic density functional theory;
D O I：
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中图分类号：
学科分类号：
摘要：
The electronic structure of boron difluoride chelate complexes of the acetyl acetonate type containing 4-biphenylene, 2-fluorene and 4-trans-stilbene as β-substituents is studied by means of photoelectron spectroscopy and quantum chemistry in the DFT approximation. It is established that the substituents affect the nature and sequence of the spectral bands. It is shown that calculation results corrected to the value of the Koopmans defect reproduce quite well the energy intervals between ionized states of complexes.
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页码：688 / 693
页数：5
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