摘要
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。
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.
出处
《物理化学学报》
SCIE
CAS
CSCD
北大核心
1999年第1期40-43,共4页
Acta Physico-Chimica Sinica
关键词
氧化铝
丙酮
十六烷二酮
环合
二酮
醛醇缩合
Aluminum, Acetone, 2,15-Hexadecanedion, Computer simulation, Aldol condensation