Hexa- and octacoordinate carbon in hydrocarbon cages: theoretical design and characterization.
A new series of hydrocarbon cages containing hexa- and octacoordinate carbon centers were designed theoretically by performing DFT calculations at the B3 LYP/6-311+G** level. Among these non-classical structures that were found to still obey the 8e rule, the two tetracations with octacoordinate carbons may be the first examples found in pure hydrocarbons. Structural characteristics, as well as thermodynamic and kinetic stabilities, were also investigated theoretically for these two octacoordinate tetracations. These hydrocarbon compounds containing hypercoordinate carbon centers provide a challenge for synthetic organic chemists.
Department of Chemistry, Beijing Normal University, Beijing 100875, China.
Yang
Y
Wang
Yuanhe
Y
Huang
Ruozhuang
R
Liu