Resolution of ferrocene and deuterated ferrocene conformations using dynamic vibrational spectroscopy: Experiment and theory
RM Trevorah, NTT Tran, DRT Appadoo, F Wang, CT Chantler
Inorganica Chimica Acta | ELSEVIER SCIENCE SA | Published : 2020
The signature of molecular vibrations and distortions in dynamic molecules gives a complex fingerprint which is insightful and can substantiate (or otherwise) chemical hypotheses regarding molecular and conformer stability. Using high-accuracy experimental data of ferrocene (Fc) and deuterated ferrocene (dFc, Fc − d ) at temperatures from 7 K through to 388 K, we obtain complex spectral profiles which require an advanced reaction coordinate model to explain. We obtain compelling evidence that the single conformer model (staggered D or eclipsed D ) used to interpret and explain many experimental results on ferrocene is invalid. However we also present compelling evidence that mixed conformer..View full abstract
This research was undertaken on the THz/Far-IR beamline at the Australian Synchrotron, Victoria, Australia. We acknowledge the Australian Research Council (ARC) and the science faculty of the University of Melbourne for funding this work. This research is supported by the AINSE Honours Scholarship Program. We acknowledge M. T. Islam, S. Islam and S. P. Best for their experimental and conceptual contributions to this work. In particular, this work and development would not have been possible without the experimental drive and insight of S. P. Best.