Perfect planar tetracoordinate carbon in neutral unsaturated hydrocarbon cages: A new strategy utilizing three‐dimensional electron delocalization |
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Authors: | Yang Wang |
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Affiliation: | Departamento de Química, C‐9, Universidad Autónoma de Madrid, Madrid 28049, Spain |
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Abstract: | 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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Keywords: | planar tetracoordinate carbon hydrocarbon cage compound electron delocalization density functional calculation |
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