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• W1991234091 abstract "Hückel–London–Pople–McWeeny (HLPM) ‘topological’ ring-currents calculated for certain [N]-circulenes are in accord with (a) the previous generalised predictions based on the London approach and (b) the ab-initio ipso-centric π-electron current-density maps that this series of conjugated structures does not conform to the ‘annulene-within-an-annulene’ (AWA) model. These considerations are extended beyond the [N]-circulenes to a series of structures formally related to kekulene. One such system studied, anti-kekulene, with a [4n]-perimeter (n = 6) and [4n]-central ring (n = 3), exhibits paramagnetic topological bond-currents in its periphery, and a mixture of both paramagnetic and diamagnetic bond-currents in its central (overall, paramagnetic) ring." @default.
• W1991234091 created "2016-06-24" @default.
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• W1991234091 date "2011-11-01" @default.
• W1991234091 modified "2023-09-23" @default.
• W1991234091 title "Topological ring-current assessment of the ‘annulene-within-an-annulene’ model in [N]-circulenes and some structures related to kekulene" @default.
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• W1991234091 doi "https://doi.org/10.1016/j.cplett.2011.10.002" @default.
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