Marx Frans T I, Jordaan Johan H L, Lachmann Gerhard, Vosloo Hermanus C M
Research Focus Area for Chemical Resource Beneficiation:, Catalysis and Synthesis Group, North-West University, Hoffmann Street, Potchefstroom, 2520, South Africa.
J Comput Chem. 2014 Jul 15;35(19):1464-71. doi: 10.1002/jcc.23642. Epub 2014 May 28.
The self-metathesis reaction of 1-octene with several well-known Grubbs-type precatalysts and the new Z-selective Grubbs precatalyst were studied with molecular modeling. The obtained Gibbs-free energy values for all the steps during the productive metathesis of 1-octene were compared to the values obtained for some low catalytic activity precatalysts. Determining how the Gibbs-free energy values of highly active precatalysts compare to that of low catalytic activity precatalysts gave a deeper insight into the mechanism. The questionable correlation of the theoretically observed trends with those obtained experimentally does point to the need to be very cautious when making assumptions from theoretical results without a sufficiently large dataset.
通过分子模拟研究了1-辛烯与几种著名的格拉布型预催化剂以及新型Z选择性格拉布预催化剂的自复分解反应。将1-辛烯有效复分解过程中所有步骤获得的吉布斯自由能值与一些低催化活性预催化剂获得的值进行了比较。确定高活性预催化剂的吉布斯自由能值与低催化活性预催化剂的吉布斯自由能值如何比较，能更深入地了解其反应机理。理论观察到的趋势与实验获得的趋势之间存在的可疑相关性确实表明，在没有足够大的数据集的情况下，从理论结果进行假设时需要非常谨慎。
