Spectroscopic behavior of alloxazine-based dyes with extended aromaticity: Theory vs Experiment

Cagardová, Denisa; Truksa, Jan; Michalík, Martin; Richtar, Jan; Weiter, Martin; Krajčovič, Jozef; Lukeš, Vladimı́r

doi:10.1016/j.optmat.2021.111205

Cited by 4 publications

(2 citation statements)

References 34 publications

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“…The optimal geometries of the FP and Eosin Y were found via DFT calculation on the B3LYP level of theory without any constraints (an energy cutoff of 10 –5 kJ mol –1 , final RMS energy gradient under 0.01 kJ mol –1 A –1 ). Furthermore, the 6-31+G** basis set was used and proven effective in the past . The density-based solvation model was used to account for the solvent influence, while dispersion interactions were treated with Grimme’s corrections (GD3BJ) .…”

Section: Computational Detailsmentioning

confidence: 99%

“…Furthermore, the 6-31+G** basis set was used 42 and proven effective in the past. 43 The density-based solvation model 44 was used to account for the solvent influence, while dispersion interactions were treated with Grimme’s corrections (GD3BJ). 45 Since THF is the primary solvent in the mixture, it was used as the only solvent in the computations.…”

Section: Computational Detailsmentioning

confidence: 99%

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Nature-Inspired Photocatalytic Hydrogen Production with a Flavin Photosensitizer

Ivanová,

Truksa,

Whang

et al. 2024

ACS Omega

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Green hydrogen, by definition, must be produced with renewable energy sources without using fossil fuels. To transform the energy system, we need a fully sustainable production of green and renewable energy as well as the introduction of such "solar fuels" to tackle the chemical storage aspect of renewable energies. Conventional electrolysis of water splitting into oxygen and hydrogen gases is a clean and nonfossil method, but the use of massive noble-metal electrodes makes it expensive. Direct photocatalytic hydrogen evolution in water is an ideal approach, but an industrial scale is not available yet. In this paper, we intend to introduce flavins as metal-free organic photosensitizers for photoinduced reduction processes. Specifically, a flavin photosensitizer was employed for the photocatalytic evolution of hydrogen gas in aqueous media. The ratio of photosensitizer to cocatalyst concentration has been found to affect the efficiency of the hydrogen evolution reaction. Since flavins are nature-inspired molecules (like vitamin B2) with easily tunable properties through structure modification, this family of compounds opens the door for new possibilities in sustainable green hydrogen production.

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Section: Computational Detailsmentioning

confidence: 99%

Section: Computational Detailsmentioning

confidence: 99%

Nature-Inspired Photocatalytic Hydrogen Production with a Flavin Photosensitizer

Ivanová,

Truksa,

Whang

et al. 2024

ACS Omega

Self Cite

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Organic π‐Conjugated Molecules: From Nature to Artificial Applications. Where are the Boundaries?

Cigánek

Richtar

Weiter

et al. 2021

Israel Journal of Chemistry

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Natural or nature-inspired molecules play a key role in many modern applications as they may imitate nature in the efficiency with which it works in a different spectrum of biological processes. One of the biggest challenges today is to make efficient use of renewable energy sources, that are lagging behind conventional technologies on a global scale. One form of this renewable energy is solar energy which can be garnered by organic photovoltaics (OPV). The golden wave of OPV can be observed with the advent of non-fullerene acceptors (NFAs). Chemical derivatizations, low band gap, broad absorption and sufficient stability, predetermine them for the successful construction of functional devices. The review summarizes some important aspects of the use of natural and nature-inspired materials, their design, and use for NFAs, and light power conversion efficiency. We also discuss some photocatalytic applications as a contribution to green renewable energy and solar-fuels production.

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Photophysical properties of alloxazine derivatives with extended aromaticity – Potential redox-sensitive fluorescent probe

Golczak

Insińska-Rak

Davoudpour

et al. 2022

Spectrochimica Acta Part A: Molecular and Biomolecular Spectros

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Spectroscopic behavior of alloxazine-based dyes with extended aromaticity: Theory vs Experiment

Cited by 4 publications

References 34 publications

Nature-Inspired Photocatalytic Hydrogen Production with a Flavin Photosensitizer

Nature-Inspired Photocatalytic Hydrogen Production with a Flavin Photosensitizer

Organic π‐Conjugated Molecules: From Nature to Artificial Applications. Where are the Boundaries?

Photophysical properties of alloxazine derivatives with extended aromaticity – Potential redox-sensitive fluorescent probe

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