Structure, Bonding and Reactions within Protonated Acetone-Methanol Cluster Ions

摘要

The preferred reaction channel has changed completely due to the number of acetones within the clusters. No evidence for the existence of the enol form acetone or hemiketal formation within clusters. Acetone molecules must be the terminals to form the maximal hydrogen bonding structures. According to the optimized cluster structures, the location of the extra proton agrees with the proton affinity difference between acetone and methanol subclusters, however, such structures are not consistent with the observed reaction channels. Reaction profiles show that the loss of methanol requires less energy than the loss of acetone, which is in agreement with the experiment.