Differentiation of ferrocene D 5d and D 5h conformers using IR spectroscopy

N Mohammadi; A Ganesan; CT Chantler; F Wang

Journal article

Differentiation of ferrocene D 5d and D 5h conformers using IR spectroscopy

N Mohammadi, A Ganesan, CT Chantler, F Wang

Journal of Organometallic Chemistry | Published : 2012

DOI: 10.1016/j.jorganchem.2012.04.009

Abstract

Fingerprinting in the infrared (IR) spectral region of 450-500 cm -1 of ferrocene is discovered to be a sensitive way to differentiate the eclipsed (D 5h) and staggered (D 5d) conformers of ferrocene. The present study simulates accurate IR spectra for ferrocene using density functional theory (DFT) based on the B3LYP/m6-31G(d) model without any scaling and manipulation. The agreement with an early experiment and other theory is excellent. It is found that in the vacuum, the eclipsed conformer represents the true minimum structure of ferrocene, whereas the staggered conformer represents the saddle point structure, in agreement with a number of other theoretical and experimental studies. The ..

View full abstract

University of Melbourne Researchers

Christopher Chantler Author

Grants

Funding Acknowledgements

NM acknowledges Vice-Chancellors' Postgraduate Research Award at Swinburne University. FW and AG acknowledge the ARC Centre of Excellence for Antimatter-Matter Studies for financial support. FW and CC acknowledge Australian Synchrotron Research Program which is funded by the Commonwealth of Australia under the Major National Research Facilities Program. Finally, thanks are given to the National Computational Infrastructure (NCI) at the Australian National University for an award under the Merit Allocation Scheme and Victorian Partnership for Advanced Computing (VPAC) for supercomputing facilities.