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

Ferrocene conformers: where DFT calculations meet measurements

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-01
Poster Energy Materials Poster Session 1


Prof. Feng Wang (Swinburne University of Technology)


As the most important organometallic sandwich compound in chemistry, ferrocene (Fc, Fe(C5H5)2) can also serve in hydrogenanses as metal catalysis in the interaction with enzyme. As a result, understanding the structural and functional details of the active site of hydrogenases through X-ray crystallography, spectroscopic and computational methods, has been the bottleneck of biomimetic and bioinspired catalysts in chemistry. However, it is important to obtain a good understanding of Fc structure as since its discovery, the heated debate whether the eclipsed (e-Fc) or the staggered (s-Fc) is the most stable structure of Fc continues. The fact that electronic structures and many properties of the Fc conformers are strikingly similar has been a key hurdle to differentiate or separate the configurations from one another, until our recently study which discovered theoretically using DFT calculations that the 400-500 cm-1 region of the infrared (IR) spectra of Fc [1] exhibits the fingerprint conformers, which is seen in an earlier IR experiment of Fc. Such the discovery was later confirmed by IR experimental measurements in a number of solutions. In this presentation, we discuss the design and conduction of a series of new high-resolution IR experiments in the gas-phase and solid phase under various temperatures at the Far-IR beamline of the Australian Synchrotron to study the IR for Fc and deuterated Fc-d10. Preliminary results and analysis will be presented at this meeting. 1. Mohammadi, N.et al, J. Organomet. Chem., 213(2012)51-59.

Primary author

Prof. Feng Wang (Swinburne University of Technology)


Prof. Christopher Thomas Chantler (University of Melbourne) Dr Dominique Appadoo (The Australian Synchrotron) Mr Shawkat Islam (PhD Candidate) Dr Stephen Best (University of Melbourne) Mr Taulid Islam (University of Melbourne)

Presentation Materials

There are no materials yet.
Your browser is out of date!

Update your browser to view this website correctly. Update my browser now