Abstract:

【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.

Key words: Aluminum, Acetone, 2,15-Hexadecanedion, Computer simulation, Aldol condensation