Quantum chemical descriptors based QSAR modeling of neodymium carboxylate catalysts for coordination polymerization of isoprene

Shuguang Xiang; Jiye Wang

doi:10.1016/j.cjche.2019.07.018

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Quantum chemical descriptors based QSAR modeling of neodymium carboxylate catalysts for coordination polymerization of isoprene

Catalysis, Kinetics and Reaction Engineering | Updated：2026-01-06

- Quantum chemical descriptors based QSAR modeling of neodymium carboxylate catalysts for coordination polymerization of isoprene
- Chinese Journal of Chemical Engineering Vol. 28, Issue 7, Pages: 1805-1808(2020)
- Affiliations：
  
  Institute of Process Systems Engineering, Qingdao University of Science&Technology,Qingdao,China,266042
- Author bio：
- Funds：
- DOI：10.1016/j.cjche.2019.07.018
  CLC：
- Published：2020
- Accepted：
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Shuguang Xiang, Jiye Wang. Quantum chemical descriptors based QSAR modeling of neodymium carboxylate catalysts for coordination polymerization of isoprene[J]. Chinese Journal of Chemical Engineering, 2020, 28(7): 1805-1808.
DOI：

Shuguang Xiang, Jiye Wang. Quantum chemical descriptors based QSAR modeling of neodymium carboxylate catalysts for coordination polymerization of isoprene[J]. Chinese Journal of Chemical Engineering, 2020, 28(7): 1805-1808. DOI： 10.1016/j.cjche.2019.07.018.

摘要

Abstract

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:

= 51602

HOMO

+ 6

+ 12546

which indicates that the catalytic activity

is positively correlated with the HOMO energy

HOMO

and the ligand polarizability

with the contribution of

being larger

HOMO

smaller. The model's coefficient of determination

= 0.96 and that of cross validation

= 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 neod

ymium 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.

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