• Ivan GUutman

      Articles written in Journal of Chemical Sciences

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

      Debes K Das Asok K Mukherjee Ivan GUutman

      More Details Abstract Fulltext PDF

      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.

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