2013/06/03 by Narges Mohammadi, Mohammadi, Narges, Feng Wang +7
Chemistry · Engineering · Materials Science · Physics and Astronomy · #Chemical Physics (physics.chem-ph) #FOS: Physical sciences #Ferrocene Chemistry and Applications #Inorganic and Organometallic Chemistry #Molecular Junctions and Nanostructures #Nonlinear Optical Materials Research #Spectroscopy and Quantum Chemical Studies
paper · pdf · doi:10.48550/arxiv.1306.0633
openalex publication_date 2013/06/03 · openalex created_date 2022/09/01 · openalex updated_date 2026/07/28
A combined high-resolution Fourier transform infrared (FTIR) spectra of\nferrocene (Fc) and density functional theory (DFT) based quantum mechanical\ncalculations confirmed the dominance of the eclipsed Fc conformer in the\nfingerprint region of 400-500 cm-1. The IR spectra of Fc were measured in\nsolutions with a number of non-polar solvents such as acetonitrile,\ndichloromethane, tetrahydrofuran and dioxane. The measurements agree well with\nthe earlier IR spectra of Lippincott and Nelson (1958) as well as the most\nrecent IR spectral measurement in dichloromethane solution of Duhovic and\nDiaconescu (2013). All experimental measurements in the solutions unambiguously\nexhibit an IR spectral splitting of ca. 15 cm-1 in the 480-500 cm-1 region. The\nDFT based B3LYP/m6-31G(d) quantum mechanical calculations using implicit\nsolvent models in this study indicates that only the ground electronic state of\nthe eclipsed (D5h) Fc splits in the IR fingerprint region of ca. 500 cm-1. The\nIR spectral splitting characterises the centre Fe metal related vibrations of\nthe eclipsed Fc, in agreement with our previous finding in gas phase [Mohammadi\net al, 2012]. The present study further suggests that the effects of solvents\non the IR spectra of Fc in this region are small and the solvent model effects\nare also small but the solute molecular density (SMD) model seems to produce\nthe most accurate IR spectrum in the region of 400-600 cm-1 of Fc without\nscaling the calculated results.\n