Communication

Observation of d-Orbital Aromaticity†

  1. Xin Huang Dr.1,2,
  2. Hua-Jin Zhai Dr.1,2,
  3. Boggavarapu Kiran Dr.1,2,
  4. Lai-Sheng Wang Prof. Dr.1,2

Article first published online: 17 OCT 2005

DOI: 10.1002/anie.200502678

Issue

Angewandte Chemie International Edition

Angewandte Chemie International Edition

Volume 44, Issue 44, pages 7251–7254, November 11, 2005

Additional Information

How to Cite

Huang, X., Zhai, H.-J., Kiran, B. and Wang, L.-S. (2005), Observation of d-Orbital Aromaticity. Angew. Chem. Int. Ed., 44: 7251–7254. doi: 10.1002/anie.200502678

Author Information

  1. 1

    Department of Physics, Washington State University, 2710 University Drive, Richland, WA 99354, USA

  2. 2

    W. R. Wiley Environmental Molecular Sciences Laboratory and Chemical Sciences Division, Pacific Northwest National Laboratory, P.O. Box 999, Richland, WA 99352, USA, Fax: (+1) 509-376-6066

  1. †

    We thank Prof. A. I. Boldyrev, Dr. Jun Li, and Dr. Tom Waters for valuable discussions. This work was supported by the Chemical Sciences, Geosciences, and Biosciences Division of the Office of Basic Energy Sciences, U.S. Department of Energy (DOE) under grant number DE-FG02-03ER15481 (catalysis center program) and was performed at the W. R. Wiley Environmental Molecular Sciences Laboratory (EMSL), a national scientific user facility sponsored by DOE's Office of Biological and Environmental Research and located at Pacific Northwest National Laboratory, operated for DOE by Battelle. Calculations were performed at the EMSL Molecular Science Computing Facility.

Publication History

  1. Issue published online: 8 NOV 2005
  2. Article first published online: 17 OCT 2005
  3. Manuscript Received: 29 JUL 2005

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Keywords:

  • aromaticity;
  • cluster compounds;
  • density functional calculations;
  • metal–metal interactions;
  • photoelectron spectroscopy
Thumbnail image of graphical abstract

The metal oxide clusters [W3O9]−and [Mo3O9]− were studied by photoelectron spectroscopy and theoretical calculations, which show that [W3O9] and [Mo3O9] both have a D3h structure with a low-lying unoccupied molecular orbital formed from the metal d orbitals. Occupation of this orbital by one or two electrons leads to aromatic anions (see picture) with strong three-center, one-electron and three-center, two-electron metal–metal bonds, respectively.

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