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Molecular-orbital coefficients for dinuclear polymethyne dyes in the effective additive parameter method

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Theoretical and Experimental Chemistry Aims and scope

Abstract

A method previously proposed for determining the energy structure of a polymethyne dye with any terminal groups is used in considering formulas for the molecularorbital coefficients and the differences in the distribution on the atoms in the polymethyne chain for localized and delocalized energy levels, as well as the accuracy in calculating the molecular-orbital coefficients by means of a finite number of effective additive parameters. It is found that the localized states are important to the electron-density distribution on the chain atoms characteristic of the polymethyne dyes.

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Authors and Affiliations

  1. Institute of Organic Chemistry, Academy of Sciences of the Ukrainian SSR, Kiev

    G. G. Dyadyusha & M. N. Ushomirskii

  2. State Scientific-Research Institute of Photographic Chemistry Production, Moscow

    G. G. Dyadyusha & M. N. Ushomirskii

Authors
  1. G. G. Dyadyusha
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  2. M. N. Ushomirskii
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Translated from Teoreticheskaya i Éksperimental'naya Khimiya, Vol. 22, No. 2, pp. 137–145, March–April, 1986.

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Dyadyusha, G.G., Ushomirskii, M.N. Molecular-orbital coefficients for dinuclear polymethyne dyes in the effective additive parameter method. Theor Exp Chem 22, 127–134 (1986). https://doi.org/10.1007/BF00519182

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  • DOI: https://doi.org/10.1007/BF00519182

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