Chemical Information revealed by Mossbauer spectroscopy and DFT calculations

被引：3
|
作者：
Nakashima, Satoru [1 ,2 ]
机构：
[1] Hiroshima Univ, Nat Sci Ctr Basic Res & Dev, 1-4-2 Kagamiyama, Higashihiroshima 7398526, Japan
[2] Hiroshima Univ, Grad Sch Sci, 1-3-1 Kagamiyama, Higashihiroshima 7398526, Japan
来源：
HYPERFINE INTERACTIONS | 2017年 / 238卷
关键词：
Mossbauer isomer shift; Density functional theory; Mixed-valence state; Spin crossover; Benchmark study; X-ray structural analysis; f-block element; SPIN-CROSSOVER PHENOMENON; MIXED-VALENCE STATE; ASSEMBLED COMPLEXES; FRAMEWORK MATERIAL; CATION SYMMETRY; BH3; 1,2-BIS(4-PYRIDYL)ETHANE; SALTS; SE;
D O I：
10.1007/s10751-017-1415-9
中图分类号：
O64 [物理化学（理论化学）、化学物理学]; O56 [分子物理学、原子物理学];
学科分类号：
070203 ; 070304 ; 081704 ; 1406 ;
摘要：
Mixed-valence state of binuclear metallocene derivatives and spin-crossover (SCO) phenomena of the assembled Fe(II) complexes have been studied by using Mossbauer spectroscopy. The understanding of the results obtained by Mossbauer spectra is well supported by means of X-ray structural analysis and density functional theory (DFT) calculation. Benchmark study of relativisitic DFT calculation by using Mossbauer isomer shifts of Eu, Np complexes reveals the validity of the calculation. Such study sheds light on the bonding character of 4f and 5f electron. These results are reviewed.
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页数：10
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