Theoretical investigation on the multiple-channel addition reactions of hydrogen in polyethylene to bismaleimide in the Ultra-violet (UV) radiation cross-linking process is accomplished by density functional theory. Their energetic information of the nineteen reaction channels at B3LYP/6-311 + G(d,p) level is obtained. Two types of electrophilic addition reaction, one is the 4-position hydrogen in 4-methylheptane to C of C=C groups in bismaleimide and the other one is the 4-position hydrogen in 4-methylheptane to O of C=O groups in bismaleimide, are identified. The effects of introducing the heteroatom O and/or the benzene ring among both ends of the two maleimide rings have been evaluated. The results show that the addition reaction potential barrier height to O in C=O groups is lower than that of the C in C=C groups in the conjugative bismaleimide system.The founding of the addition reaction channel to O in C=O groups could clear further the mechanism of grafting bismaleimide to polyethylene.

通过密度泛函理论对聚乙烯中氢与双马来酰亚胺在紫外辐射交联过程中的多通道加成反应进行了理论研究。他们在B3LYP / 6-311 + G（d，p）级别。两种亲电加成反应，一种是双马来酰亚胺中4-甲基庚烷中的4-位氢与C = C基团的C，另一种是双马来酰亚胺中4-甲基庚烷中的4-位氢与C = O基团的O ，被识别。已经评估了在两个马来酰亚胺环的两个末端之间引入杂原子O和/或苯环的效果。结果表明，在共轭双马来酰亚胺体系中，C = O基团对O的加成反应势垒高度低于C = C基团对C的加成势垒高度。进一步明确了双马来酰亚胺接枝到聚乙烯的机理。