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Carbon avoids hypercoordination in CB6(-), CB6(2-), and C2B5(-) planar carbon-boron clusters

, : Carbon avoids hypercoordination in CB6(-), CB6(2-), and C2B5(-) planar carbon-boron clusters. Journal of the American Chemical Society 130(29): 9248-9250

The structures and bonding of CB6-, C2B5-, and CB62- are investigated by photoelectron spectroscopy and ab initio calculations. It is shown that the global minimum structures for these systems are distorted heptacyclic structures. The previously reported hexacyclic structures with a hypercoordinate central carbon atom are found to be significantly higher in energy and were not populated under current experimental conditions. The reasons why carbon avoids hypercoordination in these planar carbon-boron clusters are explained through detailed chemical-bonding analyses.


PMID: 18582042

DOI: 10.1021/ja801211p

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