Two of a kind: Two agostic isomers of [CpMo(CO)2(PiPr 3)]+ B(C6F5)4- have been isolated. Both were characterized in the solid state by X-ray crystallography and spectroscopic techniques, and also by DFT calculations. Significantly different LUMO energies cause the difference in color (blue versus orange, see picture) of these isomers.
- agostic interactions
- density functional calculations
- structure elucidation
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