Eine kritische Bewertung der experimentellen Daten über Molekülstruktur und Spektren der Halogenide, Oxide und Hydride der s-, d- und f-Block-Elemente

Theoretical Studies of Molybdenum Peroxo Complexes [MoOn(O2)3-n(OPH3)] as Catalysts for Olefin Epoxidation†

“…The calculations predict that MoO 3 is not planar but has a pyramidal equilibrium geometry with C 3 v symmetry. This is an interesting result, because the question whether molybdenum trioxide is planar or pyramidal has not definitely been answered yet . The vibrational frequencies of MoO 3 were interpreted in favor of a pyramidal C 3 v symmetry .…”

Validation of density functional methods for computing structures and energies of mercury(iv) complexesElectronic supplementary information (ESI) available: Structure of transition state for HgH4 dissociation and tables with CP-connections and transition state structures. See http://www.rsc.org/suppdata/cp/b3/b315019d/

“…But it stimulated Jørgensen 2,3 to predict the possible existence of HgF 4 . Analogous to the 5d 8 Au III oxidation state, a 5d 8 Hg IV species should be more stable than a Hg III d 9 state.…”

“…However, the use of aggressive fluorine compounds and of mercury does not make the former route attractive for experimentalists, and the latter route also has not produced evidence for high-valent mercury. 9 The quest for Hg(IV) complexes remains thus a major challenge, and we have recently started to consider new synthetic targets and routes, including electrochemical access using chelate or macrocyclic ligands and/or oxidizing matrix environments. 10 A problem arising with quantum chemical predictions is that the accurate coupled-cluster methods employed previously in this field are computationally too expensive to be applied to larger complexes.…”