Textile Coloration and Finishing (한국염색가공학회지)

The Korean Society of Dyers and Finishers (한국염색가공학회)
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Characteristics of HOMO and LUMO Potentials by Altering Substituents: Computational and Electrochemical Determination

  • Kim, Young-Sung (BK 21 FTIT, Dept. of Organic Materials and Textile System Engineering, Chungnam National University) ;
  • Kim, Sung-Hoon (Dept. of Textile System Engineering, Kyungpook National University) ;
  • Kim, Tae-Kyung (Dept. of Textile System Engineering, Kyungpook National University) ;
  • Son, Young-A (BK 21 FTIT, Dept. of Organic Materials and Textile System Engineering, Chungnam National University)
  • Published : 2008.10.27
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Abstract

Recently, computational calculation of molecular energy potentials and electrochemical reduction/oxidation behaviors are of very importance in view point of prediction of dye's properties such as energy levels and bandgaps of absorption. This can be influenced by their different constituents or substituents in chromogen molecules. Structural conformations and properties with computational modeling calculation are numerically simulated, which are fully or partly based on fundamental laws of physics. In addition, cyclic voltammetric measurement was used to obtain the experimental redox potential values, which were compared to the computed simulation values.

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References

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