CB7: Experimental and Theoretical Evidence against Hypercoordinate Planar Carbon

Authors

  • Lei-Ming Wang,

    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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  • Wei Huang 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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  • 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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  • 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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  • 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).

Abstract

original image

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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