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

作者：Dickens T K; Mallion R B^*

来源：Croatica Chemica Acta, 2013, 86(4): 387-406.

DOI：10.5562/cca2291

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

The Huckel-London-Pople-McWeeny approach to calculating ring currents in conjugated systems is considered in detail, especially the %26apos;topological%26apos; 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 %26apos;Annulene-Within-an-Annulene (AWA) Rule%26apos; to %26apos;super-ring%26apos; conjugated hydrocarbons-some in which the inner ring and outer perimeter are %26apos;coupled%26apos;, and others in which they are %26apos;decoupled%26apos;. 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.

• 出版日期2013-12