The development of quick and precise detection technologies for active compounds in vivo is critical for disease prevention, diagnosis and pathological investigation. The fluorescence signal of the fluorophore usually defines the probe's sensitivity to the chemical being examined. Many natural compounds containing flavone and isoflavone scaffolds exhibit a certain amount fluorescence, albeit with poor fluorescence quantum yields. Therefore, we used density functional theory (DFT) and time-dependent density functional theory (TDDFT) calculations to investigate the fluorescence characteristics of chromium-derived fluorophores in more depth. Different substituents are introduced at different positions of the chromone. As weak electron donor groups, alkyl and aromatic groups were discovered to have varying quantum yields on the fluorophore scaffold, and longer alkyl chains are favorable to enhance fluorescence quantum yield. In comparison to the amino group, substituted amino group can avoid group rotation, and the introduction of cyclic amines such as pyrrolidine and heterocyclic amines can improve optical characteristics. The electron-donating methoxy group at position 6 helps to increase the fluorescence quantum yield.

开发快速准确的体内活性化合物检测技术对于疾病预防、诊断和病理学研究至关重要。荧光团的荧光信号通常定义了探针对被检测化学物质的敏感性。许多含有黄酮和异黄酮支架的天然化合物表现出一定量的荧光，尽管荧光量子产率很低。因此，我们使用密度泛函理论 (DFT) 和时间相关密度泛函理论 (TDDFT) 计算来更深入地研究铬衍生荧光团的荧光特性。在色酮的不同位置引入不同的取代基。作为弱电子供体基团，发现烷基和芳族基团在荧光团支架上具有不同的量子产率，较长的烷基链有利于提高荧光量子产率。与氨基相比，取代氨基可以避免基团旋转，引入吡咯烷和杂环胺等环胺可以改善光学特性。6位的给电子甲氧基有助于提高荧光量子产率。