Abstract A mononuclear manganese(III) complex, [MnL(CH3OH)(H2O)]ClO4, has been synthesized and structurally characterized {H2L = N,N'-bis(5-bromo-3-methoxysalicylidene)2,2-dimethyl-1,3-propanediamine}. The energetic features of significant supramolecular interactions present in the complex, i.e. Br···Br, hydrogen-bonding and π···π stacking interactions, have been calculated using DFT calculations and further corroborated with NCI plot index computational tool. Catalase mimicking activity (catalytic decomposition of hydrogen peroxide into oxygen and water) of the complex has been investigated. The complex catalyzes the decomposition of hydrogen peroxide effectively in solution. The efficiency of the complex toward catalytic decomposition of hydrogen peroxide is related to its structure.

中文翻译：

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锰(III)席夫碱配合物的合成与表征及配合物固态结构中Br···Br相互作用的探索

摘要 合成了单核锰 (III) 络合物 [MnL(CH3OH)(H2O)]ClO4 并对其进行了结构表征 {H2L = N,N'-双(5-溴-3-甲氧基水杨烯)2,2-二甲基- 1,3-丙二胺}。复合物中存在的显着超分子相互作用的能量特征，即 Br···Br、氢键和 π···π 堆积相互作用，已使用 DFT 计算进行计算，并进一步由 NCI 绘图指数计算工具证实。已经研究了复合物的过氧化氢酶模拟活性（过氧化氢催化分解成氧气和水）。该配合物有效地催化溶液中过氧化氢的分解。配合物催化分解过氧化氢的效率与其结构有关。