• Study of trends in charge-transfer absorption maxima of some π-type molecular complexes using graph-theoretical techniques

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      https://www.ias.ac.in/article/fulltext/jcsc/102/06/0759-0767

    • Keywords

       

      Charge-transfer complex; Ulam subgraph; characteristic polynomial; eigenvector; HMO parameter

    • Abstract

       

      The change in charge-transfer absorption maxima of the π-type molecular complexes formed between chloranil and a series of phenols with varying number and position of the phenolic OH group(s) is shown to follow a certain trend. For this purpose the Coulson-Longuet-Higgins method in HMO formalism is used. The necessary eigenvector components are computed by employing a recently developed graph-theoretical technique, which avoids the calculation of the unnecessary eigenvectors. From the trends in the charge-transfer bands, the perturbational HMO parametersh andk for the phenolic oxygen and the C(sp2)-0 bond, respectively, were obtained in a straightforward way and found to be in good agreement with previously recommended values, determined by other methods.

    • Author Affiliations

       

      Debes K Das1 Asok K Mukherjee2 Ivan GUutman3

      1. Chemistry Department, Bankura Sammilani College, Bankura - 722101, India
      2. Department of Chemistry, Burdwan Raj College, Burdwan - 713104, India
      3. Faculty of Science, University of Kragujevac, Kragujevac - YU-34000, Yugoslavia
    • Dates

       
  • Journal of Chemical Sciences | News

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