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 B3LYP/6–311 + G(d,p) level. The energetic information and minimum energy path (MEP) are calculated for nine reaction channels. electrophilic reactions two positions target molecule (maleimide 2-hydroxy-benzophenone) were investigated, which C atom = groups O groups. Frontier molecular orbitals (MOs) natural bond orbital (NBO) charge population have been analyzed detail. As a result, site group is more active than can be used as multi-functional additive candidate. predicted mechanism may provide basis real application cross-linked (XLPE) high-voltage insulation cables.