Perfect planar tetracoordinate carbon in neutral unsaturated hydrocarbon cages: a new strategy utilizing three-dimensional electron delocalization.
A new series of unsaturated pure and boron-substituted hydrocarbons containing a perfect planar tetracoordinate carbon (ptC) have been proposed by performing density functional computations. The ptC is effectively stabilized through three-dimensional delocalization of ptC's lone pair into pi-conjugated systems, by utilizing a new strategy opening a brand new way of designing ptC structures. Compared to previously proposed ptC-containing hydrocarbon cage compound, a neutral hydrocarbon designed here might be a more viable target for synthetic attempts.
Wang
Yang
Y
Departamento de Química, C-9, Universidad Autónoma de Madrid, Madrid 28049, Spain. yang.wang@uam.es