后过渡金属催化剂的分子模拟研究

应用量子化学计算程序ADF考察含有不同有机配体的过渡金属镍配合物对催化乙烯聚合反应的作用，对由于取代基不同造成催化活性不同的相关机理进行验证计算；应用分子动力学计算程序考察催化剂失活难易程度，应用量子化学计算程序ADF考察聚合分子双键位置及支化度的变化情况，计算结果表明当吡叮环配体中有甲基取代时，反应活性降低。当苯环上1，3，5位出现甲基取代时；反应不易发生。当配体上有较强的给电子基团取代时，反应活性增强。

The application of mokecular simulation techniques on the research and development of the late transition metal catalyst

Molecular simulation techniques were used to investigate three kinds of Ni-based complexes bearing the bidentate nitrogenligand N-(2-pyridinylmethyllene)phenylamine with different substituentsN,N]in the reaction of ethylene polymerizayion.Calcula-tions indicate that if there is an electron-donor substituent on the bidentate ligand,such as a methyl,the activity of Ni-based catalystdecrease greatly;if there are two o-methyl and one p-methyl substituents in the aryl ring,the catalyst is inactive.Simulation results arein good comformity with experimental results.