Citation: Chen Wang-Zhong, Zhang Shao-Wen, Hu Yuan-Dong, Xie Yun-De, Jiao Ke-Fang. The Aldol Condensation Mechanism of Acetone on Aluminum[J]. Acta Physico-Chimica Sinica, 1999, 15(01): 40-43. doi: 10.3866/PKU.WHXB19990108
氧化铝催化双子丙酮缩合反应的机理
为了研究2，15－十六烷二酮在氧化铝表面的环合机理，选择小分子丙酮为模型化合物，用量子化学半经验AM1方法研究双分子丙酮在氧化铝表面的醛醇缩合机理，给出了反应过程中的5个过渡态和4个中间体的结构和几何参数，该催化反应可以认为是氧化铝分子与两分子丙酮分子发生静电络合作用，然后借助氧原子的负电荷导致脱氢并实现缩合，根据中间体的能量变化，推测有较稳定的铝复合物生成.
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关键词:
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氧化铝
- / 丙酮
- / 2，15-十六烷二酮
- / 计算机模拟
- / 醛醇缩合
English
The Aldol Condensation Mechanism of Acetone on Aluminum
【Abstract】 In order to study the aldol condensation of 2.15-hexadecanedione on the surface of aluminium, the intermolecular condensation mechanism of acetone occurring on aluminum was simulated by using semi-empirical AM1 method embodied in MOPAC 6.0 program package. The optimized structures and geometry parameters of 5 transition complexes and 4 intermediates were given. First, 2 molecules of acetone coordinated with aluminum by electrostatic attraction. One atom of hydrogen of acetone migrated to aluminum because of the pulling of the negative oxygen of aluminum, and then aldol condensation occured. Some aluminum containing complex substances may be generated according to the energy variation of intermediates.
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Key words:
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Aluminum
- / Acetone
- / 2,15-Hexadecanedion
- / Computer simulation
- / Aldol condensation
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