The Electronic Structure of Iron Carbonyl Complexes as Probed by X-ray Emission Spectroscopy and Quantum-Chemical Calculations

被引：0
|
作者：
Kulikova, O. V. [1 ]
Vlasenko, V. G. [1 ]
Kozinkin, A. V. [1 ]
Podsukhina, S. S. [1 ]
Fedosienko, S. S. [2 ]
机构：
[1] Southern Fed Univ, Inst Phys Res, Rostov Na Donu 344090, Russia
[2] Admiral Ushakov Maritime State Univ, Sedov Water Transport Inst, Rostov Na Donu 344006, Russia
来源：
RUSSIAN JOURNAL OF INORGANIC CHEMISTRY | 2017年 / 62卷 / 09期
关键词：
GAUSSIAN-BASIS SETS; ATOMS LI; METAL; DENSITY; CLUSTER; KR;
D O I：
10.1134/S0036023617090091
中图分类号：
O61 [无机化学];
学科分类号：
070301 ; 081704 ;
摘要：
The electronic structure of the polynuclear iron carbonyl complexes [Et2N][Fe4N(CO)(12)], [Et4N](2)[Fe5C(CO)(14)], and [Et4N](2)[Fe6C(CO)(16)] has been studied by X-ray emission spectroscopy and quantum-chemical calculations. The fine structure of the FeK beta(5) X-ray emission spectra characterizes the distribution of iron valence p electrons over the molecular orbitals of the compounds. Comparison of the fine structure of the FeK beta(5) X-ray emission spectra with the densities of states of all atoms in the molecules has made it possible to determine in detail the character and specific features of chemical bonding in the complexes.
引用
收藏
页码：1202 / 1208
页数：7
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