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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