Bohnenberger, Jan
[Verfasser:in];
Kratzert, Daniel
[Verfasser:in];
Gorantla, Sai Manoj N. V. T.
[Verfasser:in];
Pan, Sudip
[Verfasser:in];
Frenking, Gernot
[Verfasser:in];
Krossing, Ingo
[Verfasser:in]
Group 6 hexacarbonyls as ligands for the silver cation: syntheses, characterization and analysis of the bonding compared to the isoelectronic group 5 hexacarbonylates
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Titel:
Group 6 hexacarbonyls as ligands for the silver cation: syntheses, characterization and analysis of the bonding compared to the isoelectronic group 5 hexacarbonylates
Beschreibung:
Abstract: The syntheses of the two novel complexes [Ag{Mo/W(CO)6}2]+[F‐{Al(ORF)3}2]− (RF=C(CF3)3) are reported along with their structural and spectroscopic characterization. The X‐ray structure shows that three carbonyl ligands from each M(CO)6 fragment bend towards the silver atom within binding Ag−C distance range. DFT calculations of the free cations [Ag{M(CO)6}2]+ (M=Cr, Mo, W) in the electronic singlet state give equilibrium structures with C2 symmetry with two bridging carbonyl groups from each hexacarbonyl ligand. Similar structures with C2 symmetry (M=Nb) and D2 symmetry (M=V, Ta) are calculated for the isoelectronic group 5 anions [Ag{M(CO)6}2]− (M=V, Nb, Ta). The electronic structure of the cations is analyzed with the QTAIM and EDA‐NOCV methods, which provide detailed information about the nature of the chemical bonds between Ag+ and the {M(CO)6}2q (q = −2, M = V, Nb, Ta; q = 0, M = Cr, Mo, W) ligands