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

    • Fulltext


        Click here to view fulltext PDF

      Permanent link:

    • 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

© 2021-2022 Indian Academy of Sciences, Bengaluru.