DFT Study of Leuco-Indigo and Indigo as Active Material in Dye-Sensitized Solar Cell

Maahury, Mirella Fonda; Male, Yusthinus T; Martoprawiro, Muhamad A.

doi:10.20884/1.jm.2020.15.2.592

Cited by 7 publications

(6 citation statements)

References 8 publications

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“…The absorption at around 550 nm appears with intermediates and that at around 450 nm occurs at the reduced form. The π-electron system of the oxidized form is extended throughout the chromophore compared to that of the reduced form, 27,28 as shown in Figure 1c. The oxidized form absorbs longer wavelength light.…”

Section: Note For Instructor: Absorption Spectramentioning

confidence: 99%

Using RGBY Color Experiments to Demonstrate Redox Reactions in Terms of Hydrogen

Kajiya

2022

J. Chem. Educ.

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Blue (B), yellow (Y), red (R), and green (G) color-changing dye was used in a general chemistry course for first-year undergraduate students with nonscience majors to highlight the redox reactions written as the gain and loss of hydrogen. The first experiment is a vibrant color variation using a synthetic dye of indigo carmine. The second experiment is dyeing using the natural colorant of dry Japanese indigo leaves that have been used to make indigo-colored fabrics with a centuries-old method. The third experiment is a color change achieved using fresh Japanese indigo leaves. The three indigo-based experiments give a clear appearance, an experience regarding a traditional process, and a facile method, respectively. The visual impact and historical process that starts from surrounding natural materials makes a significant impression on students. The course contents were introduced in a lesson within 30 min to empower the teaching of redox reactions by showing oxidized and reduced forms of the indigo dye chromophore. The outcome was that an increasing number of students could explain the definition of oxidation in organic reactions in terms of the gain or loss of hydrogen.

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Section: Note For Instructor: Absorption Spectramentioning

confidence: 99%

Using RGBY Color Experiments to Demonstrate Redox Reactions in Terms of Hydrogen

Kajiya

2022

J. Chem. Educ.

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“…The presence of a CC double bond, connecting cyclic unsaturated moieties, determines planarity and achirality of indigo, represented by resonance of multiple Lewis structures that collectively describe the electronic bonding of the molecule, creating a beautiful, rich shade by mixing primary colors blue and red. Instead, leuco‐indigo is colorless, although its structure is also characterized by resonance 38 …”

Section: The Leucoindigo and Indigo Moleculesmentioning

confidence: 99%

“…Molecular structure and spectral properties of natural indigo have been investigated at experimental and DFT level indigo 41 and a DFT study of leuco‐indigo and indigo as active material in dye‐sensitized solar cells has been reported 38 …”

Section: The Leucoindigo and Indigo Moleculesmentioning

confidence: 99%

On the axial chirality of leucoindigo

et al. 2023

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The diagonal components and the trace of two tensors which account for chiroptical response of the leucoindigo molecule C 16 H 12 N 2 O 2 that is, static anapole magnetizability, and dynamic electric dipole-magnetic dipole polarisability depending on the frequency of impinging light, are a function of the ϕ dihedral angle of torsion about the central C C bond, assumed to lie in the y direction of the coordinate system.

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“…Each type of bond will have a different frequency, so it can be used to determine the type of bond, structure, or functional group. The infrared spectrum shows the fingerprints for each molecule in the calculation (Maahury, et al, 2020). It shows the functional group of calculated molecules.…”

Section: Infrared Spectrum Of Nitrobenzene Derivativesmentioning

confidence: 99%

Computational Calculation of Nitrobenzene and Its Derivatives

Maahury

Amos²

2022

Indo. J. Chem. Res.

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Nitrobenzene is one of benzene derivatives. Nitrobenzene can be found naturally and also from the synthesis process. Nitrobenzene is used as a raw material to synthesize aniline, textile dyes, pesticides, and drugs. Nitrobenzene is a solvent in the paint industry. The computational calculation was performed for nitrobenzene and its derivatives. Nitrobenzene and its four nitrobenzene derivatives have been optimized using density functional theory/B3LYP functional. The basis set is 3-21G(d). The optimized structure from geometry optimization of the nitrobenzene and its derivatives are in one plane (planar). The parameter structure is changed when substituents change. The bond length increases, and the bond angle decreases when substituents are present.

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DFT Study of Leuco-Indigo and Indigo as Active Material in Dye-Sensitized Solar Cell

Cited by 7 publications

References 8 publications

Using RGBY Color Experiments to Demonstrate Redox Reactions in Terms of Hydrogen

Using RGBY Color Experiments to Demonstrate Redox Reactions in Terms of Hydrogen

On the axial chirality of leucoindigo

Computational Calculation of Nitrobenzene and Its Derivatives

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