A system with three contiguous planar tetracoordinate carbons is viable: a computational study on a C6H6 isomer |
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Authors: | U. Deva Priyakumar |
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Affiliation: | Molecular Modelling Group, Organic Chemical Sciences, Indian Institute of Chemical Technology, Hyderabad 500007, India |
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Abstract: | Ab initio and density functional theory calculations indicate that a benzene dication isomer (1: C6H62=) with three contiguous planar tetracoordinate carbons is at a minimum on the potential energy surface. The remarkable preference for the planar structure for 1 is traced to the aromatic stabilization present in the three membered ring formed by the three planar tetracoordinate carbon atoms. |
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Keywords: | Planar tetracoordinate carbon C6H62= Calculations Aromatic stabilization Singlet-triplet gap |
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