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A combined high-resolution Fourier transform infrared (FTIR) spectra offerrocene (Fc) and density functional theory (DFT) based quantum mechanicalcalculations confirmed the dominance of the eclipsed Fc conformer in thefingerprint region of 400-500 cm-1. The IR spectra of Fc were measured insolutions with a number of non-polar solvents such as acetonitrile,dichloromethane, tetrahydrofuran and dioxane. The measurements agree well withthe earlier IR spectra of Lippincott and Nelson (1958) as well as the mostrecent IR spectral measurement in dichloromethane solution of Duhovic andDiaconescu (2013). All experimental measurements in the solutions unambiguouslyexhibit an IR spectral splitting of ca. 15 cm-1 in the 480-500 cm-1 region. TheDFT based B3LYP/m6-31G(d) quantum mechanical calculations using implicitsolvent models in this study indicates that only the ground electronic state ofthe eclipsed (D5h) Fc splits in the IR fingerprint region of ca. 500 cm-1. TheIR spectral splitting characterises the centre Fe metal related vibrations ofthe eclipsed Fc, in agreement with our previous finding in gas phase [Mohammadiet al, 2012]. The present study further suggests that the effects of solventson the IR spectra of Fc in this region are small and the solvent model effectsare also small but the solute molecular density (SMD) model seems to producethe most accurate IR spectrum in the region of 400-600 cm-1 of Fc withoutscaling the calculated results.

Dominance of eclipsed ferrocene conformer in solutions revealed by the IR fingerprint spectral splitting