Communication

CB7−: Experimental and Theoretical Evidence against Hypercoordinate Planar Carbon†

  1. Lei-Ming Wang2,3,
  2. Wei Huang Dr.2,3,
  3. Boris B. Averkiev1,
  4. Alexander I. Boldyrev Prof. Dr.1,
  5. Lai-Sheng Wang Prof. Dr.2,3

Article first published online: 8 MAY 2007

DOI: 10.1002/anie.200700869

Issue

Angewandte Chemie International Edition

Angewandte Chemie International Edition

Volume 46, Issue 24, pages 4550–4553, June 11, 2007

Additional Information

How to Cite

Wang, L.-M., Huang, W., Averkiev, Boris B., Boldyrev, Alexander I. and Wang, L.-S. (2007), CB7−: Experimental and Theoretical Evidence against Hypercoordinate Planar Carbon. Angew. Chem. Int. Ed., 46: 4550–4553. doi: 10.1002/anie.200700869

Author Information

  1. 1

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

  2. 2

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

  3. 3

    Chemical & Materials Sciences Division, Pacific Northwest National Laboratory, MS K8-88, P. O. Box 999, Richland, WA 99352, USA, Fax: (+1) 509-376-6066

  1. †

    The experimental work done at Washington was supported by the U.S. NSF (DMR-0503383) and the John Simon Guggenheim Foundation and performed at the EMSL, a national scientific user facility sponsored by the U.S. DOE's Office of Biological and Environmental Research and located at PNNL, operated for DOE by Battelle. The theoretical work done at Utah was supported by the donors of The Petroleum Research Fund (43101-AC6), administered by the American Chemical Society and the U.S. NSF (CHE-404937).

Publication History

  1. Issue published online: 31 MAY 2007
  2. Article first published online: 8 MAY 2007
  3. Manuscript Received: 26 FEB 2007

Funded by

  • U.S. NSF. Grant Number: DMR-0503383
  • John Simon Guggenheim Foundation
  • U.S. DOE's Office of Biological and Environmental Research
  • The Petroleum Research Fund. Grant Number: 43101-AC6
  • American Chemical Society
  • U.S. NSF. Grant Number: CHE-404937

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Keywords:

  • ab initio calculations;
  • aromaticity;
  • boron;
  • carbon;
  • photoelectron spectroscopy
Thumbnail image of graphical abstract

Changing the wheel: Replacing one B− unit by C in B82− is predicted to yield a CB7− molecular wheel, which has now been produced by laser vaporization. Ab initio calculations show that CB7− has an extremely stable planar C2v structure in which C replaces B− at the rim of the B82− molecular wheel (see picture). The D7h structure with a heptacoordinate C atom lies 63 kcal mol−1 above the C2v structure.

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