δ Aromaticity in [Ta3O3]

Authors

  • Hua-Jin Zhai Dr.,

    1. Department of Physics, Washington State University, 2710 University Drive, Richland, WA 99354, USA
    2. Chemical & Materials Sciences Division, Pacific Northwest National Laboratory, MS K8–88, P.O. Box 999, Richland, WA 99352, USA, Fax: (+1) 509-376-6066
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  • Boris B. Averkiev,

    1. Department of Chemistry and Biochemistry, Utah State University, Logan, UT 84322, USA, Fax: (+1) 435-797-3390
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  • Dmitry Yu. Zubarev,

    1. Department of Chemistry and Biochemistry, Utah State University, Logan, UT 84322, USA, Fax: (+1) 435-797-3390
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  • Lai-Sheng Wang Prof. Dr.,

    1. Department of Physics, Washington State University, 2710 University Drive, Richland, WA 99354, USA
    2. Chemical & Materials Sciences Division, Pacific Northwest National Laboratory, MS K8–88, P.O. Box 999, Richland, WA 99352, USA, Fax: (+1) 509-376-6066
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  • Alexander I. Boldyrev Prof. Dr.

    1. Department of Chemistry and Biochemistry, Utah State University, Logan, UT 84322, USA, Fax: (+1) 435-797-3390
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  • The theoretical work done at Utah was supported by the donors of the Petroleum Research Fund, administered by the American Chemical Society and the National Science Foundation. The experimental work done at Washington was supported by the Chemical Sciences, Geosciences, and Biosciences Division, Office of Basic Energy Sciences, U.S. Department of Energy (DOE) under the catalysis center program and was performed at the EMSL, a national scientific user facility sponsored by the DOE's Office of Biological and Environmental Research and located at Pacific Northwest National Laboratory, operated for the DOE by Battelle.

Abstract

original image

Low-lying electronic transitions are observed in the photoelectron spectra of [Ta3O3], and ab initio calculations show that the cluster has a planar D3h triangular structure. Totally delocalized, multicenter metal–metal bonding renders δ aromaticity for [Ta3O3] (see picture). This is the first δ-aromatic molecule to be confirmed both experimentally and theoretically.

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