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Perimeter ring currents in benzenoids from Pauling bond orders.

Patrick W Fowler1, Wendy Myrvold2, Daniel Jenkinson1

  • 1Department of Chemistry, University of Sheffield, Sheffield, S3 7HF, UK. P.W.Fowler@sheffield.ac.uk.

Physical Chemistry Chemical Physics : PCCP
|January 15, 2016
PubMed
Summary

Calculating ring currents in benzenoid molecules is simplified using the Randić conjugated-circuit model. This method bypasses complex Kekulé structure analysis, relying on readily available bond orders and structure counts for efficient current mapping.

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Area of Science:

  • Theoretical Chemistry
  • Organic Chemistry
  • Computational Chemistry

Background:

  • Benzenoid aromaticity is often studied through conjugated circuits and ring currents.
  • Estimating ring currents traditionally involves complex analysis of Kekulé structures.
  • The Randić conjugated-circuit model offers a framework for understanding these currents.

Purpose of the Study:

  • To develop a direct method for calculating ring currents in Kekulean benzenoids.
  • To simplify the estimation of ring currents, avoiding tedious Kekulé structure comparisons.
  • To provide a computationally efficient approach for analyzing aromaticity in complex molecules.

Main Methods:

  • Utilized the Randić conjugated-circuit model for ring current estimation.

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  • Employed Pauling bond orders of perimeter bonds and the total number of Kekulé structures.
  • Derived a combined Randić-Pauling model to correlate ring current with bond length.

    • Main Results:

    • A direct calculation method for ring currents in perimeter hexagonal rings of benzenoids was established.
    • The method requires only the adjacency matrix of the carbon skeleton for essential data.
    • The derived model shows consistency between ring current, bond order, and bond length, even with bond alternation.

    Conclusions:

    • The simplified method allows for easy calculation of complete current maps for specific benzenoids.
    • This approach facilitates qualitative evaluation of ring-current contributions to proton chemical shifts.
    • The findings offer a more accessible route to understanding electronic properties and aromaticity in benzenoid systems.