Probing the Electronic Structure of Substituted Ferrocenes with High-Resolution XANES Spectroscopy

被引：37

作者：

Atkins, Andrew J. ^{[1
]}

Jacob, Christoph R. ^{[1
]}

Bauer, Matthias ^{[2
]}

机构：

[1] Karlsruhe Inst Technol KIT, Ctr Funct Nanostruct, D-76131 Karlsruhe, Germany

[2] TU Kaiserslautern, Fachbereich Chem, D-67663 Kaiserslautern, Germany

来源：

CHEMISTRY-A EUROPEAN JOURNAL | 2012年 / 18卷 / 23期

关键词：

density functional calculations; ferrocene; HERFD-XANES; quantum chemistry; X-ray absorption spectroscopy; X-RAY-ABSORPTION; CORRELATION-ENERGY; POLYMERIZATION; COMPLEXES; CHEMISTRY; CATALYSIS; VALENCE; EXAFS; CU; APPROXIMATION;

D O I：

10.1002/chem.201200649

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Bridging the gap: High energy resolution fluorescence detected X-ray absorption near edge structure (HERFD-XANES) in combination with TD-DFT calculations makes it possible to probe the electronic structure of substituted ferrocene compounds and to make the influence of substituents visible. This opens the door to insitu HERFD-XANES studies of catalytic mechanisms in transition-metal chemistry (see figure). © 2012 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

引用

页码：7021 / 7025

页数：5

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