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• W2005261015 endingPage "11778" @default.
• W2005261015 startingPage "11768" @default.
• W2005261015 abstract "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 C2v 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." @default.
• W2005261015 created "2016-06-24" @default.
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• W2005261015 creator A5042005136 @default.
• W2005261015 date "2004-12-01" @default.
• W2005261015 modified "2023-10-03" @default.
• W2005261015 title "Structure of Solvated Fe(CO)₅: A Concerted XAFS, FTIR, and DFT Study of Solvation in Fluorinated Arenes" @default.
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• W2005261015 doi "https://doi.org/10.1021/jp047504u" @default.
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