期刊
MOLECULAR CATALYSIS
卷 452, 期 -, 页码 138-144出版社
ELSEVIER
DOI: 10.1016/j.mcat.2018.04.012
关键词
Olefin polymerization catalysis; Bimolecular and unimolecular reactions; Entropy calculations; Chain termination mechanisms; Transition metal catalysts
资金
- University of Naples Federico II [DR_4092017]
- Kaust Catalysis Center of King Abdullah University of Science and Technology, Thuwal, Saudi Arabia [KAUST-2017-00854]
Olefin polymerization catalyzed by Group 4 transition metals is studied here as test case to reveal the entropy effects when bimolecular and unimolecular reactions are computed for processes occurring in solution. Catalytic systems characterized by different ligand frameworks, metal, and growing polymeric chain for which experimental data are available have been selected in order to validate the main approaches to entropy calculation. Applying the standard protocol results in a strong disagreement with the experimental results and the methods introducing a direct correction of the translational entropy term based on a single experimental parameter emerge as the most reliable. The general and powerful computational tool achieved in this study can represent a further step towards the catalyst design to control and predict the molecular mass of the resulting polymers.
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