Toward the Observation of 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.
• 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.