Journal article
Solvent contribution to ferrocene conformation: Theory and experiment
F Wang, S Islam, CT Chantler
Radiation Physics and Chemistry | Published : 2021
Abstract
Solvent impacts on ferrocene configuration and the nature of its component energies. The measured infrared (IR) spectra of ferrocene (Fc) in the region 400-500 cm−1 exhibit very different profiles in gas phase and in solutions. The present study further explores such the differences in gas phase and in solutions using combined theoretical calculations and experimental measurements. It concentrates on the IR spectra in the region of 400–1200 cm−1 using non-polar (tetrachloromethane (CCl4) and n-hexane (Hex)) and polar (acetonitrile (ACN), dichloromethane (DCM), tetrahydrofuran (THF) and 1,4-dioxane (DOX)) solvents. Six relatively intense normal modes in this region (ν7, ν8,9, ν18, ν22,23, ν30..
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Funding Acknowledgements
We acknowledge Swinburne University Supercomputing Facilities. SI acknowledges Swinburne University Postgraduate Research Award (SUPRA) . The gas-phase spectroscopy was undertaken on the THz/Far-IR beamline at the Australian Synchrotron, Victoria, Australia, Dr Dominique Appadoo is thanked for his assistance with those gas phase measurements. Finally, the authors would like to acknowledge Dr Stephen Best for producing Figs. 1 and 2 and useful discussions to the revision of the manuscript.