A metastable [(MgF

The electronic and thermodynamic stabilities of the [(MgF3)2]2− dianion (composed of two neutral radical superhalogen MgF3 molecules and two excess electrons) are investigated on the basis of theoretical calculations employing ab initio methods. It is demonstrated that this species is vertically and...
Ausführliche Beschreibung

The electronic and thermodynamic stabilities of the [(MgF3)2]2− dianion (composed of two neutral radical superhalogen MgF3 molecules and two excess electrons) are investigated on the basis of theoretical calculations employing ab initio methods. It is demonstrated that this species is vertically and adiabatically electronically stable (by 5.58 and 2.28 eV, respectively). Although it is susceptible to certain fragmentations, [(MgF3)2]2− is predicted to be kinetically long-lived (due to substantial energy barriers for any of the fragmentation reactions) and thus it is likely to be detected in electrospray mass spectroscopic studies if solutions containing salts of this dianion can be formed. For this reason, the structures and energies of the corresponding Na2[(MgF3)2] salt are also examined as part of this study. Ausführliche Beschreibung