Chinese Journal of Chemical Engineering, Vol.28, No.7, 1805-1808, 2020
Quantum chemical descriptors based QSAR modeling of neodymium carboxylate catalysts for coordination polymerization of isoprene
Based on the quantum chemical descriptors and the activities for isoprene polymerization of 12 neodymium carboxylates obtained by authors' earlier work, statistical analysis of data was made and a QSAR model correlating the quantum chemical descriptors and the activity was built with the partial least square (PLS) approach. The model is: A = 51602 epsilon(HOMO) + 6 sigma + 12546, which indicates that the catalytic activity A is positively correlated with the HOMO energy epsilon(HOMO) and the ligand polarizability sigma, with the contribution of sigma being larger, epsilon(HOMO) smaller. The model's coefficient of determination r(2) = 0.96 and that of cross validation q(2) = 0.94, both being close to 1, which means that its quality is well and its predictive power is strong. Analysis of the modeling process and the resulted QSAR model, together with the interpretation of the model's mechanism, also shows that the model obtained from this study is valid and reliable. According to the QSAR model, the mechanism of catalyst activity can be interpreted as that neodymium carboxylates with higher HOMO energy and larger ligand polarizability are easier to react with the co-catalysts so as to produce more active and stable centers of catalyst, resulting in a higher activity. (C) 2019 The Chemical Industry and Engineering Society of China, and Chemical Industry Press Co., Ltd. All rights reserved.