✦ LIBER ✦
Perfect planar tetracoordinate carbon in neutral unsaturated hydrocarbon cages: A new strategy utilizing three-dimensional electron delocalization
✍ Scribed by Yang Wang
- Publisher
- John Wiley and Sons
- Year
- 2009
- Tongue
- English
- Weight
- 232 KB
- Volume
- 30
- Category
- Article
- ISSN
- 0192-8651
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✦ Synopsis
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