Dominance of eclipsed ferrocene conformer in solutions revealed by the IR spectra between 400 and 500 cm(-1)
Feng Wang, Narges Mohammadi, Stephen P Best, Dominique Appadoo, Christopher T Chantler
RADIATION PHYSICS AND CHEMISTRY | PERGAMON-ELSEVIER SCIENCE LTD | Published : 2021
A combined Fourier transform infrared (FTIR) spectra of ferrocene (Fc) and density functional theory (DFT) based quantum mechanical calculations confirmed the dominance of the eclipsed Fc conformer in the fingerprint region of 400–500 cm−1 in solutions. Solution IR spectra of Fc measured in acetonitrile (ACN, ε = 35.69), dichloromethane (DCM, ε = 8.93), tetrahydrofuran (THF, ε = 7.43) and dioxane (DOX, ε = 2.21) show two well-defined bands in the 480-500 cm−1 region with the higher-wavenumber band higher in intensity. The band profile agrees well with the earlier IR spectra of Lippincott and Nelson (1958) in tetrachloromethane solution as well as more recent measurement in dichloromethane so..View full abstract
We acknowledge the National Computational Infrastructure (NCI) atthe Australian National University for an award under the Merit Allo-cation Scheme, and the Swinburne University Supercomputing Facilities (OzSTAR) . NM acknowledges Vice-Chancellors' Postgraduate Research Award at Swinburne University of Technology.