25-27 November 2015
National Centre for Synchrotron Science
Australia/Melbourne timezone

Low temperature IR spectra of frozen solutions of Ferrocene – The meeting place of experiment and theory?”

26 Nov 2015, 13:30
Exhibition space (National Centre for Synchrotron Science)

Exhibition space

National Centre for Synchrotron Science

Australian Synchrotron 800 Blackburn Road Clayton VIC 3168
Board: EM-03
Poster Energy Materials Poster Session 1


Dr Stephen Best (University of Melbourne)


While the measurement of low-temperature spectra of “isolated molecules” can achieved by the use of noble-gas matrices, a simpler method using paraffin wax has been applied to the preparation of samples of ferrocene (Fc) for cryogenic IR spectroscopy. By control of the solute concentration it has been possible to achieve spectra characteristic of those obtained from RT solutions in non-coordinating solvents where the wax samples have the advantage of being suitable for low temperature measurements, avoiding further crystallisation during cooling. The key IR bands sensitive to the conformational form of Fc are found to have a complicated temperature dependence that provides information on the conformational distribution of the species and the shape of the potential energy surface. Importantly, the low temperature spectra give a pattern of IR bands in excellent agreement with calculation (band splitting and intensities). The study has implications both in terms of the conformational analysis of the archetypal organometallic arene, Fc, but also the relationship between the calculated and observed IR spectra of molecules with low energy conformational barriers.

Primary author

Dr Stephen Best (University of Melbourne)


Prof. Christopher Thomas Chantler (University of Melbourne) Dr Dominique Appadoo (The Australian Synchrotron) Prof. Feng Wang (Swinburne University of Technology) Mr Roy Trevorah (The University of Melbourne) Mr Shawkat Islam (PhD Candidate) Mr Taulid Islam (The University of Melbourne)

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