Abstract: The study on catalyst activity in Nd-catalized isoprene rubber(NdIR) is of practical value and theoretical significance. In this paper, both experimental and theoretical researches on the activity of catalyst in NdIR are reviewed since it was born 50 years ago. It is indicated that the effective percentage of neodymium is only 10% or so, although the activity has been increased by at least two orders of magnitude through experimental researches, i.e. there is a theoretical room at least 9 times for activity improvement. In recent years, the experimental research progress is slow. On the other hand, recent theoretical researches on catalyst activity based on quantum chemical calculation indicate that quantum chemistry theory and methods, such as DFT, relativistic effect, effective core potential (ECP), etc. have improved the acuracy and efficiency for quantum chemical caculation of lanthanide compounds, which facilitates the research on catalyst activity of NdIR. The future research progress will be achieved in combining experimental and theoretical research to build a qantitative structure-activity relationship(QSAR) for developing more active catalysts.

Key words: catalyst, activity, Nd-catalized isoprene rubber, experimental research, theoretical research

摘要： 稀土异戊橡胶催化剂的活性研究不但具有实际应用价值, 也具有重要的理论意义。本文回顾了自稀土异戊橡胶催化剂面世至今的50年间, 其催化活性的实验研究与理论研究进展情况。分析表明, 虽然实验研究使活性提高了至少两个数量级, 但催化剂中稀土金属的利用率只有10%左右, 理论上活性至少还有9倍左右的提升潜力, 而近年来关于活性的实验研究进展不大;另外, 最近基于量子化学计算的催化剂活性理论研究表明, 密度泛函、相对论效应、有效芯势等理论与方法提高了镧系稀土化合物计算的准确性与高效性, 为其理论研究创造了条件。指出未来研究的发展方向是将实验研究与理论研究相结合, 建立催化剂活性与结构间的定量构效关系, 用以指导稀土异戊橡胶催化剂的优化设计。

关键词: 催化剂, 活性, 稀土异戊橡胶, 实验研究, 理论研究