Isolation of Two Agostic Isomers of an Organometallic Cation: Different Structures and Colors

Authors

  • Dr. Edwin F. van der Eide,

    1. Physical Sciences Division, Pacific Northwest National Laboratory, P.O. Box 999, Richland, WA 99352 (USA)
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  • Dr. Ping Yang,

    Corresponding author
    1. Environmental Molecular Sciences Laboratory, Pacific Northwest National Laboratory, P.O. Box 999, Richland, WA 99352 (USA)
    • Ping Yang, Environmental Molecular Sciences Laboratory, Pacific Northwest National Laboratory, P.O. Box 999, Richland, WA 99352 (USA)

      R. Morris Bullock, Physical Sciences Division, Pacific Northwest National Laboratory, P.O. Box 999, Richland, WA 99352 (USA)

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  • Dr. R. Morris Bullock

    Corresponding author
    1. Physical Sciences Division, Pacific Northwest National Laboratory, P.O. Box 999, Richland, WA 99352 (USA)
    • Ping Yang, Environmental Molecular Sciences Laboratory, Pacific Northwest National Laboratory, P.O. Box 999, Richland, WA 99352 (USA)

      R. Morris Bullock, Physical Sciences Division, Pacific Northwest National Laboratory, P.O. Box 999, Richland, WA 99352 (USA)

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  • We thank the U.S. Department of Energy (DOE), Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences and Biosciences for support of this work. Pacific Northwest National Laboratory (PNNL) is a multiprogram national laboratory operated for DOE by Battelle. The computational studies were performed using EMSL, a national scientific user facility sponsored by the DOE’s Office of Biological and Environmental Research and located at PNNL. We thank Dr. Birgit Schwenzer for assistance with recording solid-state Vis/NIR spectra, and Nat Saenz and Shelley J. Carlson for assistance with optical microscopy. We also thank Dr. Jonathan M. Darmon for designing the Frontispiece.

Abstract

original image

Two of a kind: Two agostic isomers of [CpMo(CO)2(PiPr3)]+ 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.

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