Acetone: isomerization and aggregation

Abstract

The advanced experimental and theoretical techniques enable us to obtain information on the rearrangement of atoms or molecules in a reaction nowadays. As an example, we report on our research work on acetone isomerization and aggregation to give an insight into the reaction pathways, the products and their structures, and the growth regularity of aggregation. The evidences on the structural change of acetone and the stability of acetone clusters are found by a laser ionization mass spectrometer and the results are interpreted from theoretical analysis based on the DFT/B3LYP method. Various isomerization channels of acetone have been established and the optimal structures of the neutral clusters (CH₃COCH₃)_n and the protonated acetone clusters (CH₃COCH₃)_n H⁺ for n = 1-7 have been determined.