Quantum chemical study of trivalent group-12 fluorides
Sebastian Riedel, Martin Kaupp, Pekka Pyykkö – 2008
In view of the recent experimental observation of the existence of tetravalent HgIV in HgF4, a quantum chemical study of various trivalent group 12 MIII fluoride complexes has been carried out. The M-F bonds in neutral MF3 are relatively weak, making these species unlikely targets. Some additional stability can be obtained by dimerizing HgF3 to Hg2F6, which has a doubly fluorine-bridged triplet ground state. Anionic [MF4]- and [MF5]2- species are found to be more stable toward F2 elimination and M-F bond breaking than neutral MF3.