Use of the distance/similarity measure for estimating local aromaticity in benzeneoid hydrocarbons |
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Authors: | V Monev F Fratev OE Polansky A Mehlhorn |
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Institution: | Quantum Chemistry Laboratory, Institute of Organic Chemistry, Academy of Sciences, Sofia 1113, Bulgaria;Institut Für Strahlenchemie im Max-Planck-Institut für Kohlenforschung, 4330 Mülheim a.d. Ruhr, F.R.G.;Sektion Chemie, Technische Universität, Dresden 8027, G.D.R. |
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Abstract: | The distance/similarity1 between an individual benzene ring in a benzeneoid hydrocarbon and benzene itself, with respect to their electronic structure, is used to define a new local aromaticity index. The electronic structure in ground and excited state is assumed to be adequately represented by the charge-bond order matrix calculated in a LCAO-MO quantum chemical approximation. The overall correctness of the index is verified for the ground state, but it should be especially useful for estimating the (S1)-excited-state-benzene character of benzeneoid rings in excited molecules. |
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