Characteristics of HOMO and LUMO Potentials by Altering Substituents - Computational and Electrochemical Determination -

김영성; KIM SUNG HOON (김성훈); 김태경; 손영아

Characteristics of HOMO and LUMO Potentials by Altering Substituents - Computational and Electrochemical Determination -

Textile Coloration and Finishing
Abbr : Text. Color. and Finish.
2008, 20(5), pp.41-46
Publisher : The Korean Society Of Dyers And Finishers
Research Area : Engineering > Fiber Engineering > Dyeing Engineering

김영성 ¹, KIM SUNG HOON ², 김태경 ², 손영아 ³

¹충남대학교
²경북대학교
³Corresponding author

Accredited

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.

KEYWORDS

cyclic voltammetry, HOMO, LUMO, computational calculation, antraquinone dye, molecular modeling

Citation status

* References for papers published after 2023 are currently being built.

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