Abstract Our present study deals with the synthesis of a heterogeneous catalyst (CuL@Al2O3). Initially [CuL], having the formula [Cu(L)(H2O)](NO3) (HL = 2-[(3,5-dichloro-2-hydroxy-benzylidene)-amino]-2-hydroxymethyl-propane-1,3-diol, obtained from condensation between 3,5-dichloro-2-hydroxybenzaldehyde and 2-amino-2-(hydroxymethyl)propane-1,3-diol), has been synthesized, followed by immobilization of [CuL] on alumina to generate the catalyst. The catalyst has been characterized by SXRD, UV-vis, FT-IR and SEM. Ground-state structure of the homogeneous catalyst [CuL] was optimized by Density Functional Theory (DFT) and Time-Dependent DFT (TD-DFT) calculations. This catalyst exhibits appreciable catalytic activity towards oxidation of alcohols by using hydrogen peroxide as oxidant. Through ESI-MS study, it becomes possible to isolate intermediate species of the catalytic oxidation. Finally, a plausible mechanistic pathway has been proposed to elucidate the role of each substituent of the catalytic system. Prepared (CuL@Al2O3) offers a number of advantages such as easy work-up and separation of the catalyst from the reaction mixture by centrifugation, recyclability for six times with minimal loss of activity along with the high yield of product. Graphical Abstract

中文翻译：

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用于醇氧化的实验配制和理论合理化的氧化铝固定铜催化剂

摘要 我们目前的研究涉及多相催化剂 (CuL@Al2O3) 的合成。最初是 [CuL]，具有式 [Cu(L)(H2O)](NO3) (HL = 2-[(3,5-dichloro-2-hydroxy-benzlidene)-amino]-2-hydroxymethyl-propane-1 ,3-二醇，由 3,5-二氯-2-羟基苯甲醛和 2-氨基-2-(羟甲基)丙烷-1,3-二醇缩合得到，然后将 [CuL] 固定在氧化铝上以产生催化剂。该催化剂已通过 SXRD、UV-vis、FT-IR 和 SEM 进行表征。通过密度泛函理论 (DFT) 和瞬态 DFT (TD-DFT) 计算优化了均相催化剂 [CuL] 的基态结构。该催化剂通过使用过氧化氢作为氧化剂对醇的氧化表现出可观的催化活性。通过 ESI-MS 研究，分离催化氧化的中间物种成为可能。最后，提出了一种合理的机制途径来阐明催化系统中每个取代基的作用。制备的 (CuL@Al2O3) 具有许多优点，例如易于处理和通过离心将催化剂从反应混合物中分离，可回收六次，活性损失最小，产品收率高。图形概要 可回收六次，活性损失最小，产品产量高。图形概要 可回收六次，活性损失最小，产品产量高。图形概要