Journal article
Permono Adi Putro, A. Sakti, Faozan Ahmad, Hiromi Nakai, H. Alatas
Journal of Computational Chemistry, 2023
Journal of Computational Chemistry, 2023
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APA
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Putro, P. A., Sakti, A., Ahmad, F., Nakai, H., & Alatas, H. (2023). Quantum mechanical assessment on the optical properties of capsanthin conformers. Journal of Computational Chemistry.
Chicago/Turabian
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Putro, Permono Adi, A. Sakti, Faozan Ahmad, Hiromi Nakai, and H. Alatas. “Quantum Mechanical Assessment on the Optical Properties of Capsanthin Conformers.” Journal of Computational Chemistry (2023).
MLA
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Putro, Permono Adi, et al. “Quantum Mechanical Assessment on the Optical Properties of Capsanthin Conformers.” Journal of Computational Chemistry, 2023.
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@article{permono2023a,
title = {Quantum mechanical assessment on the optical properties of capsanthin conformers},
year = {2023},
journal = {Journal of Computational Chemistry},
author = {Putro, Permono Adi and Sakti, A. and Ahmad, Faozan and Nakai, Hiromi and Alatas, H.}
}
Abstract
As optical properties, the ultraviolet–visible (UV–Vis) absorption spectra of capsanthin‐based red natural dye are a decisive parameter for their usage in various applications. Thus, accurately predicting the maximum UV–Vis wavelength ( λmax ) values is critical in designing dye‐conjugated material. Extensive metadynamics simulations were carried out to generate capsanthin conformers at various levels of the extended tight‐binding method. Benchmarking the time‐dependent density‐functional theory (TD‐DFT) methods help understand the results of a particular functional and allows a comparison between results obtained with different functional. The long‐range correction (LC) scheme in LC‐TD‐DFT‐D4/ωB97X/def2‐SVP has been found to reproduce the experimental λmax, and exhibited the effect of conformational changes to the calculated wavelengths. On the other hand, an inexpensive yet efficient LC‐TD‐DFTB method reproduced the experimental λmax insensitive to conformational changes.
