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|a 10.1002/jcc.27498
|2 doi
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|a eng
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|a Saalim, Muhammad
|e verfasserin
|4 aut
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|a Quantum chemical investigation of electronic transitions of mitorubrin azaphilones
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|c 2024
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|a Text
|b txt
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|a ƒaComputermedien
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|a ƒa Online-Ressource
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|a Date Revised 08.11.2024
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|a published: Print-Electronic
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|a Citation Status PubMed-not-MEDLINE
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|a © 2024 Wiley Periodicals LLC.
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|a Fungal azaphilones are a broad class of naturally-occurring pigments with diverse applications. Among the azaphilone pigments, mitorubrins are well recognized for their antiviral, antibacterial, antifungal, antiprotozoal, antidiabetic, and antiaging activities in addition to their well-known yellow-orange color. This makes these pigments interesting candidates for use in foods, as cosmetics, and as medicines. In particular, if it is desired to modify the properties of mitorubrin-based pigments, for example by derivatization, it is essential to have an understanding of the electronic spectra of the parent molecules. We have therefore undertaken a computational study of a series of mitorubrins, comparing our computed results with experimental UV/visible spectra. Both density-functional theory (DFT) and coupled-cluster (CC2) methods have been used, and in general, the results are in very good agreement with observation. In order to provide a simple and useful picture of the spectra we analyze the stronger transitions in terms of natural transition orbitals (NTOs)
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|a Journal Article
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|a CC2
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|a TD‐DFT
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|a azaphilones
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|a mitorubrin
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|a Clark, Benjamin R
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Taylor, Peter R
|e verfasserin
|4 aut
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| 773 |
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 45(2024), 32 vom: 15. Nov., Seite 2959-2968
|w (DE-627)NLM098138448
|x 1096-987X
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| 773 |
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|g volume:45
|g year:2024
|g number:32
|g day:15
|g month:11
|g pages:2959-2968
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|u http://dx.doi.org/10.1002/jcc.27498
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