The chemical and electronic structure of parent (iso)alloxazine and their eight aromatic derivatives as possible candidates for dyes usage were systematically investigated by the Density Functional Theory. The effect of condensation by various (mostly benzene-like) aromatic moieties to the initial benzo[g]pteridine moiety on the energies of frontier molecular orbitals and spectroscopic properties - absorption, and emission characterization, was discussed. The spectroscopic behavior experimentally measured in alkaline dimethylsulfoxide for parent alloxazine, and its four available derivatives were compared with the theoretical predictions. In this context, the optical properties of iso-tautomers and deprotonated species were also theoretically quantified. Impact of chain modification relating to several linear and two-dimensional structure variations on electron structure and optical properties was analyzed. The correlations between theoretical estimation and experiment were proposed and could be helpful for future synthesis of novel molecules in optoelectronics or biosensing technology.

通过密度泛函理论系统地研究了母体（异）咯嗪及其八种芳香族衍生物的化学和电子结构作为染料使​​用的可能候选者。讨论了各种（主要是苯类）芳族部分与初始苯并[g]蝶啶部分缩合对前沿分子轨道能量和光谱特性 - 吸收和发射表征的影响。在碱性二甲亚砜中实验测量母体咯嗪及其四种可用衍生物的光谱行为与理论预测进行了比较。在这种情况下，异构互变异构体和去质子化物质的光学性质也在理论上被量化。分析了与几种线性和二维结构变化相关的链修饰对电子结构和光学性质的影响。提出了理论估计与实验之间的相关性，可能有助于未来在光电子或生物传感技术中合成新分子。