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Toward the Observation of Dimagnesocene.

Connor G Briggs1, Stephen M Goodlett2, Henry F Schaefer1

  • 1Department of Chemistry and Center for Computational Quantum Chemistry, University of Georgia, Athens, Georgia 30602, United States.

ACS Omega
|January 1, 2026
PubMed
Summary

This study explores dimagnesocene

Area of Science:

  • Organometallic Chemistry
  • Computational Chemistry
  • Quantum Chemistry

Background:

  • The synthesis of diberyllocene provides context for exploring related organometallic compounds.
  • Dimagnesocene (C5H5MgMgC5H5) is a molecule of interest due to its structural and electronic properties.

Purpose of the Study:

  • To investigate the electronic structure of dimagnesocene using advanced computational methods.
  • To characterize key properties such as bond distances, dissociation energies, ionization energy, and electron affinity.
  • To predict spectroscopic signatures for potential experimental detection.

Main Methods:

  • High-level coupled-cluster (CC) techniques were employed for electronic structure calculations.
  • Specific computational levels include CCSD-(T)/cc-pVTZ for structural determination and MP2/cc-pVDZ for Raman intensities.

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  • Calculations focused on bond distances, dissociation energies, ionization potentials, electron affinities, and vibrational frequencies.

    • Main Results:

    • The predicted Mg-Mg bond distance is 2.758 Å.
    • The Mg-Mg bond dissociation energy is calculated to be 51.8 kcal/mol.
    • The most prominent infrared spectroscopic peak is predicted at 801 cm⁻¹ (A2″ symmetry) with an intensity of 581 km/mol.

    Conclusions:

    • Dimagnesocene exhibits a stable Mg-Mg bond with significant dissociation energy.
    • Computational analysis provides valuable insights into its electronic structure and properties.
    • Predicted spectroscopic data can guide experimental efforts for its detection and characterization.