The Catalytic Activities of Carbocyclic Fused Pyridineimine Nickel Complexes Analogues in Ethylene Polymerization by Modeling Study

In this work, two carbocyclic fused pyridineimine nickel analogue systems (<b>Ni1</b> and <b>Ni2</b>) with different fused member rings were investigated to reveal the relationship between catalyst structure and reaction activity. Multiple linear regression analysis was perfo...

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Main Authors:	Arfa Abrar Malik, Wenhong Yang, Zhifeng Ma, Wen-Hua Sun
Format:	Article
Language:	English
Published:	MDPI AG 2019-06-01
Series:	Catalysts
Subjects:	Catalytic activity Nickel complexes Multiple linear regression analysis Ethylene polymerization Modeling and simulation
Online Access:	https://www.mdpi.com/2073-4344/9/6/520

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spelling	doaj-9ef9abcbfa014c79ab252ca5b5abd39d2020-11-25T00:25:58ZengMDPI AGCatalysts2073-43442019-06-019652010.3390/catal9060520catal9060520The Catalytic Activities of Carbocyclic Fused Pyridineimine Nickel Complexes Analogues in Ethylene Polymerization by Modeling StudyArfa Abrar Malik0Wenhong Yang1Zhifeng Ma2Wen-Hua Sun3Key laboratory of Engineering Plastics and Beijing National Laboratory for Molecular Science, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190, ChinaKey laboratory of Engineering Plastics and Beijing National Laboratory for Molecular Science, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190, ChinaKey laboratory of Engineering Plastics and Beijing National Laboratory for Molecular Science, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190, ChinaKey laboratory of Engineering Plastics and Beijing National Laboratory for Molecular Science, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190, ChinaIn this work, two carbocyclic fused pyridineimine nickel analogue systems (<b>Ni1</b> and <b>Ni2</b>) with different fused member rings were investigated to reveal the relationship between catalyst structure and reaction activity. Multiple linear regression analysis was performed by means of five electronic descriptors and two steric descriptors, including the Hammett constant (<i>F</i>), effective net charge (<i>Q</i><sub>eff</sub>), energy difference (Δ<i>E</i>), HOMO−LUMO energy gap (Δ<i>ε</i><sub>1,</sub> Δ<i>ε</i><sub>2</sub>), open cone angle (<i>θ</i>), and bite angle (<i>β</i>). Very good values of correlation coefficient (<i>R</i><sup>2</sup>) over 0.938 were obtained by using a combination of effective net charge (<i>Q</i><sub>eff</sub>) and open cone angle (<i>θ</i>) for both individual analysis and comparisons between analogue systems. By analyzing the contribution of descriptors, it indicates that the dominant descriptor is effective net charge (<i>Q</i><sub>eff</sub>) in the <b>Ni1</b> system and open cone angle (<i>θ</i>) in <b>Ni2</b> systems, respectively. This may explain the different variation trends of catalytic activities in two <b>Ni</b> complexes systems as a function of substituents.https://www.mdpi.com/2073-4344/9/6/520Catalytic activityNickel complexesMultiple linear regression analysisEthylene polymerizationModeling and simulation
collection	DOAJ
language	English
format	Article
sources	DOAJ
author	Arfa Abrar Malik Wenhong Yang Zhifeng Ma Wen-Hua Sun
spellingShingle	Arfa Abrar Malik Wenhong Yang Zhifeng Ma Wen-Hua Sun The Catalytic Activities of Carbocyclic Fused Pyridineimine Nickel Complexes Analogues in Ethylene Polymerization by Modeling Study Catalysts Catalytic activity Nickel complexes Multiple linear regression analysis Ethylene polymerization Modeling and simulation
author_facet	Arfa Abrar Malik Wenhong Yang Zhifeng Ma Wen-Hua Sun
author_sort	Arfa Abrar Malik
title	The Catalytic Activities of Carbocyclic Fused Pyridineimine Nickel Complexes Analogues in Ethylene Polymerization by Modeling Study
title_short	The Catalytic Activities of Carbocyclic Fused Pyridineimine Nickel Complexes Analogues in Ethylene Polymerization by Modeling Study
title_full	The Catalytic Activities of Carbocyclic Fused Pyridineimine Nickel Complexes Analogues in Ethylene Polymerization by Modeling Study
title_fullStr	The Catalytic Activities of Carbocyclic Fused Pyridineimine Nickel Complexes Analogues in Ethylene Polymerization by Modeling Study
title_full_unstemmed	The Catalytic Activities of Carbocyclic Fused Pyridineimine Nickel Complexes Analogues in Ethylene Polymerization by Modeling Study
title_sort	catalytic activities of carbocyclic fused pyridineimine nickel complexes analogues in ethylene polymerization by modeling study
publisher	MDPI AG
series	Catalysts
issn	2073-4344
publishDate	2019-06-01
description	In this work, two carbocyclic fused pyridineimine nickel analogue systems (<b>Ni1</b> and <b>Ni2</b>) with different fused member rings were investigated to reveal the relationship between catalyst structure and reaction activity. Multiple linear regression analysis was performed by means of five electronic descriptors and two steric descriptors, including the Hammett constant (<i>F</i>), effective net charge (<i>Q</i><sub>eff</sub>), energy difference (Δ<i>E</i>), HOMO−LUMO energy gap (Δ<i>ε</i><sub>1,</sub> Δ<i>ε</i><sub>2</sub>), open cone angle (<i>θ</i>), and bite angle (<i>β</i>). Very good values of correlation coefficient (<i>R</i><sup>2</sup>) over 0.938 were obtained by using a combination of effective net charge (<i>Q</i><sub>eff</sub>) and open cone angle (<i>θ</i>) for both individual analysis and comparisons between analogue systems. By analyzing the contribution of descriptors, it indicates that the dominant descriptor is effective net charge (<i>Q</i><sub>eff</sub>) in the <b>Ni1</b> system and open cone angle (<i>θ</i>) in <b>Ni2</b> systems, respectively. This may explain the different variation trends of catalytic activities in two <b>Ni</b> complexes systems as a function of substituents.
topic	Catalytic activity Nickel complexes Multiple linear regression analysis Ethylene polymerization Modeling and simulation
url	https://www.mdpi.com/2073-4344/9/6/520
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The Catalytic Activities of Carbocyclic Fused Pyridineimine Nickel Complexes Analogues in Ethylene Polymerization by Modeling Study

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