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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Structure of solvated Fe(CO)(5): A concerted XAFS, FTIR, and DFT study of solvation in fluorinated arenes
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Structure of solvated Fe(CO)(5): A concerted XAFS, FTIR, and DFT study of solvation in fluorinated arenes

机译：溶剂化Fe（CO）（5）的结构：XAFS，FTIR和DFT协同研究氟化芳烃中的溶剂化

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摘要

The structures of iron pentacarbonyl, Fe(CO)(5), solvated in benzene and its fluorinated derivatives have been investigated by X-ray absorption fine structure (XAFS) spectroscopy and infrared (IR) spectroscopy as well as density functional theory (DFT) calculations. As discussed previously (Jiang, Y.; Lee, T.; Rose-Petruck, C. J. Phys. Chem. A 2003, 107, 7524-7538), 60-90% of iron pentacarbonyl (IPC) molecules are distorted to C-2v symmetry in aromatic solvents at room temperature. Typically one solvent molecule interacts with the iron atom of IPC trans to the apical CO ligand forming an IPC(...)solvent complex. In substituted benzene several IPC(...)solvent complex conformations coexist. The relative conformer populations were determined by IR spectroscopy. These populations were subsequently used to determine the equilibrium structures of each conformer through the analysis of XAFS spectra in combination with DFT structural data for the IPC(...)solvent complexes.
机译：通过X射线吸收精细结构（XAFS）光谱和红外（IR）光谱以及密度泛函理论（DFT）研究了五羰基铁（Fe（CO）（5））溶解在苯中及其氟化衍生物的结构。计算。如前所述（Jiang，Y .; Lee，T .; Rose-Petruck，CJ Phys.Chem.A 2003，107，7524-7538），60-90％的五羰基铁（IPC）分子变形为C-2v在室温下在芳族溶剂中对称。通常，一个溶剂分子与IPC的铁原子反式相互作用，形成顶端的CO配体，形成IPC（...）溶剂络合物。在取代的苯中，几种IPC（...）溶剂配合物构象共存。通过IR光谱确定相对构象群。这些总体随后用于通过XAFS光谱分析以及IPC（...）溶剂配合物的DFT结构数据来确定每个构象异构体的平衡结构。

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