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Catalysts 2017, 7(4), 120; doi:10.3390/catal7040120

Quantitative Structure-Thermostability Relationship of Late Transition Metal Catalysts in Ethylene Oligo/Polymerization

1,2,* , 1,2
,
1,2
and
1,2,*
1
Key Laboratory of Engineering Plastics and Beijing National Laboratory for Molecular Science, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190, China
2
University of Chinese Academy of Sciences, Beijing 100049, China
*
Authors to whom correspondence should be addressed.
Received: 23 February 2017 / Revised: 30 March 2017 / Accepted: 14 April 2017 / Published: 18 April 2017
(This article belongs to the Special Issue Computational Methods and Their Application in Catalysis)
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Abstract

Quantitative structure–thermostability relationship was carried out for four series of bis(imino)pyridine iron (cobalt) complexes and α-diimine nickel complexes systems in ethylene oligo/polymerization. Three structural parameters were correlated with thermal stability, including bond order of metal-nitrogen (B), minimum distance (D) between central metal and ortho-carbon atoms on the aryl moiety and dihedral angle (α) of a central five-membered ring. The variation degree of catalytic activities between optimum and room temperatures (AT) was calculated to describe the thermal stability of the complex. By multiple linear regression analysis (MLRA), the thermal stability presents good correlation with three structural parameters with the correlation coefficients (R2) over 0.95. Furthermore, the contributions of each parameter were evaluated. Through this work, it is expected to help the design of a late transition metal complex with thermal stability at the molecular level. View Full-Text
Keywords: structure–thermostability relationship; late transition metal complex; homogeneous catalysis; ethylene polymerization; molecular modeling structure–thermostability relationship; late transition metal complex; homogeneous catalysis; ethylene polymerization; molecular modeling
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Yang, W.; Ma, Z.; Yi, J.; Sun, W.-H. Quantitative Structure-Thermostability Relationship of Late Transition Metal Catalysts in Ethylene Oligo/Polymerization. Catalysts 2017, 7, 120.

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