Atomic structure of the copper bromide complex based on benzoin 1′-phthalazinylhydrazone: DFT and X-ray absorption spectroscopy analysis

被引：0
|
作者：
M. A. Evsyukova
A. N. Kravtsova
I. N. Shcherbakov
L. D. Popov
S. I. Levchenkov
Yu. P. Tupolova
Ya. V. Zubavichus
A. L. Trigub
A. V. Soldatov
机构：
[1] Southern Federal University,Research Center for Nanoscale Structure of Matter
[2] Southern Federal University,Faculty of Chemistry
[3] Kurchatov Center of Synchrotron Radiation and Nanotechnologies,undefined
来源：
Journal of Structural Chemistry | 2010年 / 51卷
关键词：
atomic structure; density functional theory; XANES spectroscopy;
D O I：
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学科分类号：
摘要：
A copper bromide complex based on benzoin 1′-phthalazinylhydrazone is synthesized. Within density functional theory (OPBE/TZP) the optimal structural parameters of the complex are determined. X-ray Absorption Near-Edge Structure (XANES) spectra above the K absorption edge of copper are measured in the copper bromide complex. Theoretical XANES spectra of the K absorption edge of copper are calculated based on the full multiple scattering method and in the full potential of the finite difference method. Good agreement between the theoretical XANES spectrum and the experimental data is obtained.
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页码：1075 / 1080
页数：5
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