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From Molecules to Materials: Engineering New Ionic Liquid Crystals Through Halogen Bonding
Published on: March 24, 2018
Quantum chemical study of trivalent group 12 fluorides
Sebastian Riedel1, Martin Kaupp, Pekka Pyykkö
1Department of Chemistry, University of Helsinki, POB 55 (A. I. Virtasen aukio 1), Helsinki, Finland. sebastian.riedel@psichem.de
Abstract:
In view of the recent experimental observation of the existence of tetravalent Hg (IV) in HgF 4, a quantum chemical study of various trivalent group 12 M(III) fluoride complexes has been carried out. The M-F bonds in neutral MF 3 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 MF 3.
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