Acta Chimica Sinica ›› 1998, Vol. 56 ›› Issue (8): 747-754. Previous Articles     Next Articles

Original Articles

共聚物配体交替结构与其催化活性关系的理论研究

李蕾;王作新;王晓筠;袁国卿   

  1. 北京化工大学应用化学系;中国科学院化学研究所
  • 发布日期:1998-08-15

Theoretical study of the alternative structure of copolymer ligands and activity comparison of copolymer ligands

LI LEI;WANG ZUOXIN;WANG XIAOYUN;YUAN GUOQING   

  • Published:1998-08-15

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

CLC Number: