Theoretical Study on the Grafting Reaction of Maleimide Containing 2-Hydroxy-Benzophenone Onto Polyethylene

A theoretical study on the multi-channel hydrogen addition of maleimide containing 2-hydroxy-benzophenone onto polyethylene in Ultra-Violet (UV) radiation cross-linking process was carried out using density functional theory (DFT) method at the B3LYP/6-311+G(d,p) level. The energetic information and the minimum energy path (MEP) are calculated of nine reaction channels. The electrophilic addition reactions at two positions in the target molecule (maleimide containing 2-hydroxy-benzophenone) were investigated, where are on the C atom of C=C groups and on the O atom of C=O groups. Frontier MOs and NBO charge population of the target molecule have been analyzed in detail. As a result, the reaction site of C in C=C group is more active than the site of O in C=O groups. The target molecule can be used as a multi-functional additive candidate. The predicted mechanism may provide a theoretical basis for the real application of XLPE high voltage insulation cables.