The chemical and electronic structure of 3-hydroxyflavone, 5-hydroxyflavone and their metal complexes (Al³⁺, Ca²⁺, Cu^+/2+, Mg²⁺, Ni²⁺, Sc³⁺ and Zn²⁺) were studied using Density Functional Theory. The influence of the solvent was estimated by comparing gas phase and solution-based calculations. The metal chelating ability was assessed from the complexation binding energies corrected on Basis Set Superposition Error. Electronic structure was described by vertical optical transitions calculated using TD-DFT with various functionals. The theoretical results were compared and correlated with the available experimental data.

中文翻译：

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3-和5-羟基黄酮的螯合物：量子化学研究

化学和3-羟基黄酮，5-羟基黄酮和它们的金属配合物的电子结构（铝³⁺，钙²⁺，铜^{+ / 2 +}，镁²⁺，镍²⁺，SC ³⁺和Zn ²⁺）进行了研究使用密度泛函理论 通过比较气相和基于溶液的计算来估算溶剂的影响。金属螯合能力由根据基组叠加误差校正的络合结合能评估。通过使用具有各种功能的TD-DFT计算的垂直光学跃迁描述了电子结构。对理论结果进行了比较，并将其与可用的实验数据相关联。