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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 shu

The Aldol Condensation Mechanism of Acetone on Aluminum

1.
Institute of Pharmacology and Toxicology,Academy of Military Medical Sciences,Beijing 100850

Received Date: 10 April 1998
Available Online: 15 January 1999

【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.
- Aluminum,
- Acetone,
- 2,15-Hexadecanedion,
- Computer simulation,
- Aldol condensation
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