Perfect planar tetracoordinate carbon in neutral unsaturated hydrocarbon cages: A new strategy utilizing three‐dimensional electron delocalization | Zendy

Wang Yang | Zendy

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Perfect planar tetracoordinate carbon in neutral unsaturated hydrocarbon cages: A new strategy utilizing three‐dimensional electron delocalization

Author(s) -

Wang Yang

Publication year - 2009

Publication title -

journal of computational chemistry

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.907

H-Index - 188

eISSN - 1096-987X

pISSN - 0192-8651

DOI - 10.1002/jcc.21213

Subject(s) - tetracoordinate , delocalized electron , hydrocarbon , conjugated system , planar , lone pair , chemistry , carbon fibers , boron , electron delocalization , computational chemistry , chemical physics , organic chemistry , materials science , molecule , computer science , computer graphics (images) , composite number , composite material , polymer

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 π‐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. © 2009 Wiley Periodicals, Inc. J Comput Chem 2009

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