Journal article
Conformation Analysis of Ferrocene and Decamethylferrocene via Full-Potential Modeling of XANES and XAFS Spectra
JD Bourke, MT Islam, SP Best, CQ Tran, F Wang, CT Chantler
Journal of Physical Chemistry Letters | AMER CHEMICAL SOC | Published : 2016
Abstract
Recent high-accuracy X-ray absorption measurements of the sandwich organometallics ferrocene (Fc) and decamethylferrocene (DmFc) at temperatures close to liquid helium are compared with new full-potential modeling of X-ray absorption fine structure (XAFS) covering the near-edge region (XANES) and above up to k = 7 Å-1. The implementation of optimized calculations of the oscillatory part of the spectrum from the package FDMX allows detailed study of the spectra in regions of the photoelectron momentum most sensitive to differences in the molecular stereochemistry. For Fc and DmFc, this corresponds to the relative rotation of the cyclopentadienyl rings. When applied to high-accuracy XAFS of Fc..
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Funding Acknowledgements
We acknowledge the ARC for funding this work. We thank the staff of the Australian National Beamline Facility (ANBF), Tsukuba, Japan, where the experiment was performed. As the ANBF is now closed, we dedicate this work to the Australian and Japanese scientists who made the beamline and collaboration such a success.