Molecular engineering of fluorophore scaffolds, especially heteroatom replacement, is a promising method to yield novel fluorophores with tailored properties for various applications. Yet, molecular origins of the distinct fluorescent properties in newly developed SCOTfluors, i. e., varied emission wavelengths, distinct quantum yields, and fluorogenicity, remain elusive. Such understanding, however, is critical for the rational molecular engineering of high‐performance fluorophores. Herein, we employed quantum chemical calculations to understand the structure‐property relationships of nitrobenzoxadiazole (NBD)‐like SCOTfluors. Our findings are important not only for the rational deployment of SCOTfluors, but also for the effective modifications of other fluorophore scaffolds, for satisfying the increasingly diversified requirements of bioimaging and biosensing applications.

中文翻译：

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NBD样SCOTfluors的发射波长调谐，量子产率变化和荧光性方面的杂原子工程学的分子起源

荧光团支架的分子工程，特别是杂原子替代，是一种有前途的方法，可产生具有针对各种应用的定制特性的新型荧光团。然而，新开发的SCOTfluors中不同荧光性质的分子起源，即 例如，变化的发射波长，不同的量子产率和荧光性仍然难以捉摸。但是，这种理解对于高性能荧光团的合理分子工程至关重要。在这里，我们使用量子化学计算来了解硝基苯并二唑（NBD）的结构-性质关系。）像SCOTfluors。我们的发现不仅对于合理部署SCOTfluors十分重要，而且对于其他荧光团支架的有效修饰，对于满足生物成像和生物传感应用日益多样化的要求也很重要。