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An Analysis of Topological Ring-Currents and their Use in Assessing the Annulene-Within-an-Annulene Model for Super-Ring Conjugated Systems

T. K. Dickens ; University Chemical Laboratory, University of Cambridge, Lensfield Road, Cambridge, CB2 1EW, England, United Kingdom
R. B. Mallion ; School of Physical Sciences, University of Kent, Canterbury CT2 7NH, England, United Kingdom

Puni tekst: engleski pdf 3.133 Kb

str. 387-406

preuzimanja: 1.050



The Hückel–London–Pople–McWeeny approach to calculating ring currents in conjugated
systems is considered in detail, especially the ‘topological’ variant of this formalism, particularly emphasised
during the last five years. A step-by-step account is given of how these calculations are effected in
practice, in such a way as to enable any interested reader to carry out these computations himself. The
method is illustrated by using it to assess the applicability of the so-called ‘Annulene-Within-an-Annulene
(AWA) Rule’ to ‘super-ring’ conjugated hydrocarbons — some in which the inner ring and outer perimeter
are ‘coupled’, and others in which they are ‘decoupled’. Compliance with the AWA model appears
more probable in decoupled super-ring structures than in coupled ones. The Appendix touches on previous
work involving Professor D. J. Klein, the honorand of this issue. (doi: 10.5562/cca2291)

Ključne riječi

topological ring-currents and bond-currents, graph theory, conjugated hydrocarbons, coupled and decoupled super-ring systems, annulene-within-an-annulene rule

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