CAJ | 학술논문

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。
희토이무상효최화제적활성연구불단구유실제응용개치，야구유중요적이론의의。본문회고료자희토이무상효최화제면세지금적50년간，기최화활성적실험연구여이론연구진전정황。분석표명，수연실험연구사활성제고료지소량개수량급，단최화제중희토금속적이용솔지유10%좌우，이론상활성지소환유9배좌우적제승잠력，이근년래관우활성적실험연구진전불대；령외，최근기우양자화학계산적최화제활성이론연구표명，밀도범함、상대론효응、유효심세등이론여방법제고료란계희토화합물계산적준학성여고효성，위기이론연구창조료조건。지출미래연구적발전방향시장실험연구여이론연구상결합，건립최화제활성여결구간적정량구효관계，용이지도희토이무상효최화제적우화설계。
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.