Towards the Observation of Dimagnesocene

Portrait of Connor Briggs, speaker
Date & Time:
-
Location:
iSTEM Building 2, Room 1218

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 are 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 most prominent with an intensity of 581 km/mol.

Type of Event:
Research Areas:
Connor Briggs
Department:
Graduate Student, Department of Chemistry
University of Georgia