Quantum mechanical assessment on the optical properties of capsanthin conformers.

Autor: Putro PA; Theoretical Physics Division, Department of Physics, Faculty of Mathematics and Natural Sciences, IPB University, Bogor, Indonesia.; Department of Physics, Faculty of Science, Universitas Mandiri, Subang, Indonesia.; Indonesia Computational-Research Consortium on Renewable Energy (ICRC-RE), IPB University, Bogor, Indonesia., Sakti AW; Theoretical Physics Division, Department of Physics, Faculty of Mathematics and Natural Sciences, IPB University, Bogor, Indonesia.; Indonesia Computational-Research Consortium on Renewable Energy (ICRC-RE), IPB University, Bogor, Indonesia.; Global Center for Science and Engineering, Waseda University, Tokyo, Japan.; Department of Chemistry, Faculty of Science and Computer, Universitas Pertamina, Jakarta, Indonesia., Ahmad F; Theoretical Physics Division, Department of Physics, Faculty of Mathematics and Natural Sciences, IPB University, Bogor, Indonesia.; Indonesia Computational-Research Consortium on Renewable Energy (ICRC-RE), IPB University, Bogor, Indonesia., Nakai H; Department of Chemistry and Biochemistry, Waseda University, Tokyo, Japan., Alatas H; Theoretical Physics Division, Department of Physics, Faculty of Mathematics and Natural Sciences, IPB University, Bogor, Indonesia.; Indonesia Computational-Research Consortium on Renewable Energy (ICRC-RE), IPB University, Bogor, Indonesia.; Center for Transdisciplinary & Sustainability Sciences (CTSS), IPB University, Bogor, Indonesia.
Jazyk: angličtina
Zdroj: Journal of computational chemistry [J Comput Chem] 2023 Nov 15; Vol. 44 (30), pp. 2319-2331. Date of Electronic Publication: 2023 Aug 07.
DOI: 10.1002/jcc.27199
Abstrakt: 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 ( λ max ) 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 λ max , 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 λ max insensitive to conformational changes.
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Databáze: MEDLINE
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