Reactions of Parylenes with Double Bonds: An ab initio Study

摘要

The reactions of the hydrogen atom transfer from various compounds (containing the same ethylene fragment in their framework) to the neutral di-para-xylylene dimer were examined at the B3LYP/6-31G level to estimate the corresponding kinetic barriers. Also, an alternative path (involving the π-bond cleavage) for such reactions were considered. It was found that the certain derivatives should easily react with the dimer at room temperature since the overall reactions are thermodynamically favorable and kinetically possible.