Carbon Avoids Hypercoordination in CB6−, CB62−, and C2B5−Planar Carbon−Boron Clusters
Journal of the American Chemical Society2008Vol. 130(29), pp. 9248–9250
Citations Over TimeTop 10% of 2008 papers
Борис Б. Аверкиев, Dmitry Yu. Zubarev, Lei‐Ming Wang, Wei Huang, Lai‐Sheng Wang, Alexander I. Boldyrev
Abstract
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.
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