Quantum chemical investigation of electronic transitions of mitorubrin azaphilones,Journal of Computational Chemistry

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Quantum chemical investigation of electronic transitions of mitorubrin azaphilones
Journal of Computational Chemistry ( IF 3.4 ) Pub Date : 2024-09-03 , DOI: 10.1002/jcc.27498
Muhammad Saalim ₁ , Benjamin R Clark ₁ , Peter R Taylor ₁

Affiliation

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).

中文翻译：

丝裂红素 azaphilones 电子跃迁的量子化学研究

真菌氮杂酮是一大类天然存在的色素，具有多种应用。在氮杂红素中，丝粒红素除了具有众所周知的黄橙色外，还因其抗病毒、抗菌、抗真菌、抗原生动物、抗糖尿病和抗衰老活性而广为人知。这使得这些色素成为食品、化妆品和药物的有趣候选者。特别是，如果希望改变基于丝裂红素的色素的性质，例如通过衍生化，则必须了解母体分子的电子光谱。因此，我们对一系列丝裂红素进行了计算研究，将我们的计算结果与实验紫外/可见光谱进行比较。密度泛函理论（DFT）和耦合集群（CC2）方法都已被使用，总的来说，结果与观测结果非常吻合。为了提供简单有用的光谱图片，我们根据自然跃迁轨道（NTO）分析了更强的跃迁。

更新日期：2024-09-03

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