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Open AccessArticle

Straightforward Design for Phenoxy-Imine Catalytic Activity in Ethylene Polymerization: Theoretical Prediction

School of Molecular Science and Engineering, Vidyasirimedhi Institute of Science and Technology, Rayong 21210, Thailand
Research Center of Nanoscience and Technology, Shanghai University, Shanghai 200444, China
Authors to whom correspondence should be addressed.
Catalysts 2018, 8(10), 422;
Received: 4 September 2018 / Revised: 25 September 2018 / Accepted: 25 September 2018 / Published: 28 September 2018
(This article belongs to the Special Issue Heterogeneous Catalysis for Energy Conversion)
The quantitative structure-activity relationship (QSAR) of 18 Ti-phenoxy-imine (FI-Ti)-based catalysts was investigated to clarify the role of the structural properties of the catalysts in polyethylene polymerization activity. The electronic properties of the FI-Ti catalysts were analyzed based on density functional theory with the M06L/6-31G** and LANL2DZ basis functions. The analysis results of the QSAR equation with a genetic algorithm showed that the polyethylene catalytic activity mainly depended on the highest occupied molecular orbital energy level and the total charge of the substituent group on phenylimine ring. The QSAR models showed good predictive ability (R2) and R2 cross validation (R2cv) values of greater than 0.927. The design concept is “head-hat”, where the hats are the phenoxy-imine substituents, and the heads are the transition metals. Thus, for the newly designed series, the phenoxy-imine substituents still remained, while the Ti metal was replaced by Zr or Ni transition metals, entitled FI-Zr and FI-Ni, respectively. Consequently, their polyethylene polymerization activities were predicted based on the obtained QSAR of the FI-Ti models, and it is noteworthy that the FI-Ni metallocene catalysts tend to increase the polyethylene catalytic activity more than that of FI-Zr complexes. Therefore, the new designs of the FI-Ni series are proposed as candidate catalysts for polyethylene polymerization, with their predicted activities in the range of 35,000–48,000 kg(PE)/mol(Cat.)·MPa·h. This combined density functional theory and QSAR analysis is useful and straightforward for molecular design or catalyst screening, especially in industrial research. View Full-Text
Keywords: phenoxy-imine; ethylene polymerization; QSAR; DFT; catalyst design phenoxy-imine; ethylene polymerization; QSAR; DFT; catalyst design
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MDPI and ACS Style

Chasing, P.; Maitarad, P.; Wu, H.; Zhang, D.; Shi, L.; Promarak, V. Straightforward Design for Phenoxy-Imine Catalytic Activity in Ethylene Polymerization: Theoretical Prediction. Catalysts 2018, 8, 422.

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