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首页> 外文期刊>RSC Advances >2-Bromoanthraquinone as a highly efficient photocatalyst for the oxidation of sec-aromatic alcohols: experimental and DFT study
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2-Bromoanthraquinone as a highly efficient photocatalyst for the oxidation of sec-aromatic alcohols: experimental and DFT study

机译：2- Bromoanthraquinone作为一种高效的光催化剂，用于氧化秒芳香醇：实验和DFT研究

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Anthraquinones are recognized as high efficiency photocatalysts which can perform various redox reactions in aqueous or organic phases. We have experimentally proven that 2-BrAQ can undergo hydrogen transfer with an alpha-aromatic alcohol under light conditions, thereby efficiently oxidizing the aromatic alcohol to the corresponding product. The yield of 1-phenethanol to acetophenone can reach more than 96%. In subsequent catalyst screening experiments, it was found that the electronegativity of the substituent at the 2 position of the anthraquinone ring and the acidity of the solvent affect the photocatalytic activity of anthraquinones. After using various aromatic alcohol substrates, 2-BrAQ showed good conversion and selectivity for most aromatic alcohols, but showed C–C bond cleavage and low selectivity with non-α-position aromatic alcohols. In order to explore the mechanism of the redox reaction of 2-BrAQ in acetonitrile solution, the corresponding free radical reaction pathway was proposed and verified by density functional theory (DFT). Focusing on calculations for 2-BrAQ during the reaction and the first-step hydrogen transfer reaction between the 2-BrAQ triplet molecule and the 1-phenylethanol molecule, we recognized the changes that occurred during the reaction and thus have a deeper understanding of the redox reaction of anthraquinone compounds in organic systems.
机译：蒽醌被认为是高效光催化剂，其可以在水性或有机相中进行各种氧化还原反应。我们已经通过实验证明，在轻条件下，2-Braq可以通过α-芳族醇进行氢转移，从而有效地将芳族醇氧化成相应的产物。 1-苯甲醇对苯乙酮的产率可达96％以上。在随后的催化剂筛选实验中，发现蒽醌环的2个位置的取代基的电负性和溶剂的酸度影响了蒽醌的光催化活性。在使用各种芳族醇底物后，2-BRAQ显示出良好的转化率和最芳香醇的选择性，但显示C-C键裂解和与非α-位置芳族醇的低选择性。为了探讨2-Braq在乙腈溶液中的氧化还原反应的机制，提出了相应的自由基反应途径，并通过密度函数理论（DFT）验证。在反应过程中对2-Braq的计算和2-Braq三重药分子和1-苯基乙醇分子之间的第一步氢转移反应专注于2-Braq，我们认识到反应过程中发生的变化，因此对氧化还原的更深刻了解蒽醌化合物在有机体系中的反应。

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