关键词: 竞聚率, 分子结构, 共聚物, 势垒, 二聚作用, 交替共聚物, 催化活性, 配体, 反应途径, 蒙特卡洛模拟

A theoretical study of the alternative structure of copolymer ligands of catalyst for carbonylation of methanol to acetic acid has been carried out in terms of the ASED-MO method and Monte Carlo method. AA, AB, BB, BA reaction pathways were calculated and energy barriers were determined. Based on the supposition of the preexponent factor of rate constants being equal, the reactivity ratios r~1 and r~2 were obtained. The copolymer structure was simulated and caculate the ratio of active AB segment in the copolymer molecular chains was calculated. The relative activity of copolymer ligand consisted of different two units was compared. The effect of temperature change and the feed ratio x, on the ratio of AB in the molecular chains was also discussed.

Key words: REACTIVITY RATIO, MOLECULAR STRUCTURE, COPOLYMERS, POTENTIAL BARRIER, DIMERIZATION, ALTERNATING COPOLYMER, CATALYTIC ACTIVITY, LIGANDS, REACTION PATH, MONTE CARLO SIMULATION