Resolution of ferrocene and deuterated ferrocene conformations using dynamic vibrational spectroscopy: Experiment and theory

Abstract

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..