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Related Experiment Videos

The equilibrium structure of ferrocene.

Sonia Coriani1, Arne Haaland, Trygve Helgaker

  • 1Dipartimento di Scienze Chimiche, Università degli Studi di Trieste, Via Licio Giorgieri 1, 34127 Trieste, Italy. coriani@units.it

Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry
|January 13, 2006
PubMed
Summary

High-level computational methods accurately predict ferrocene's molecular structure and rotational barrier. Coupled-cluster singles-and-doubles with triples correction [CCSD(T)] results closely match experimental data, validating its use for transition metal complexes.

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Area of Science:

  • Organometallic Chemistry
  • Computational Chemistry
  • Quantum Chemistry

Background:

  • Ferrocene is a foundational organometallic compound with significant electronic and structural properties.
  • Understanding its conformational preferences and rotational barriers is crucial for predicting its reactivity and applications.

Purpose of the Study:

  • To accurately determine the molecular structures of ferrocene in eclipsed and staggered conformations.
  • To assess the reliability of high-level computational methods for studying transition metal complexes.

Main Methods:

  • Full geometry optimizations using second-order Møller-Plesset (MP2) theory, coupled-cluster singles-and-doubles (CCSD) theory, and CCSD(T) theory.
  • Utilized a TZV2P+f basis set for high-accuracy calculations.

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  • Reviewed and compared results with existing experimental data.

    • Main Results:

    • CCSD(T) calculations demonstrated excellent agreement with experimental values for structural parameters and the rotational barrier.
    • The calculated parameters differed from experimental values by less than two estimated standard deviations.
    • Compared DFT results, finding B3LYP to be the best performing DFT functional for ferrocene.

    Conclusions:

    • High-level computational methods like CCSD(T) provide experimental-quality accuracy for transition metal complexes.
    • These methods are as reliable for ferrocene as they are for molecules with only first- and second-row atoms.
    • The B3LYP DFT functional offers a good balance of accuracy and efficiency for ferrocene structure calculations.