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Conformational and Vibrational Properties of Indigo Dye: DFT Approach |
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PP: 39-45 |
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Author(s) |
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M. A. M. El-Mansy,
I. S. Yahia,
S. AlFaify,
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Abstract |
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| In our present study, we report conformational and vibrational properties of Indigo dye. Indigo dye was found to have two isomerization structures, namely Cis and Trans isomers. We report optimized molecular structural parameters, vibrational spectra, thermodynamical parameters, total dipole moment and HOMO-LUMO energies for Indigo using Density Functional Theory DFT/B3LYP utilizing 6-311G(d,p) basis set. The Cis-Indigo was found to be a promising material for application in optoelectronic devices due to its high calculated dipole moment (7 Debye) and HOMO-LUMO energy gap of 3 eV which indicates its strong reactivity within the surrounding molecules. The Trans-Indigo has no dipole moment and HOMO-LUMO energy gap of ~ 2.5 eV. Our comparative study of Cis- Trans Indigo derivatives service as mean to pick the right Indigo isomer for intended applications. |
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