Toward the Observation of Dimagnesocene

We have examined the electronic structure of C₅H₅MgMgC₅H₅, or dimagnesocene, using high-level coupled-cluster techniques. This research is suitable in light of the remarkable synthesis of the valence-isoelectronic diberyllocene by Boronski, Crumpton, Wales, and Aldridge. The Mg–Mg bond distance is predicted to be 2.758 Å, and the Mg–Mg bond dissociation energy is predicted to be 51.8 kcal/mol. Unique aspects to the present research is our characterization of the ionization energy and the electron affinity of this molecule, the energy of dissociation into two neutral cyclopentadienyl magnesium radicals, the determination of the neutral structure at the CCSD(T)/cc-pVTZ level, and the computation of the Raman intensities at the MP2/cc-pVDZ level. Apart from mass spectroscopy, the simplest means of experimental detection is gas-phase or matrix-isolated infrared spectroscopy, in which the A₂″ peak at 801 cm^–1 should be the most prominent, with an intensity of 581 km/mol.. Authors: Briggs, Connor G. [Univ. of Georgia, Athens, GA (United States)] (ORCID:0009000413905279); Goodlett, Stephen M. [Justus Liebig Univ. (Germany)]; Schaefer, Henry F. [Univ. of Georgia, Athens, GA (United States)] (ORCID:0000000302522083). DOE Contract: SC0018412. Subjects: bond cleavage; chemical calculations; magnesium; molecules; quantum mechanics