Carbon avoids hypercoordination in CB6(-), CB6(2-), and C2B5(-) planar carbon-boron clusters.
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.
Averkiev
Boris B
BB
Department of Chemistry and Biochemistry, Utah State University, 0300 Old Main Hill, Logan, Utah 84322, USA.
Zubarev
Dmitry Yu
DY
Wang
Lei-Ming
LM
Huang
Wei
W
Wang
Lai-Sheng
LS
Boldyrev
Alexander I
AI