The Quantitative Influence of Coordinated Halogen Atoms on the Catalytic Performance of Bisiminoacenaphthylnickel Complexes in Ethylene Polymerization

Yang, Wenhong; Meraz, Mostakim; Fidelis, Timothy Tizhe; Sun, Wen‐Hua

doi:10.1002/cphc.202000959

Cited by 9 publications

(2 citation statements)

References 34 publications

(15 reference statements)

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“…It is one of the metals contained in stainless steel [248], a stable alloy used to construct several industrial products. It is also applied as a powerful catalyst in polymerization [249,250], C-C coupling [251], oxygen [252] or hydrogen evolution [253], or even cycloaddition reactions [254]. Its accessibility and high catalytic activity have been well-explored also in C-H activation processes [255][256][257][258][259].…”

Section: Nickel-catalyzed C-h Activationmentioning

confidence: 99%

On the application of 3d metals for C–H activation toward bioactive compounds: The key step for the synthesis of silver bullets

Carvalho¹,

Miranda²,

Nunes³

et al. 2021

Beilstein J. Org. Chem.

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Several valuable biologically active molecules can be obtained through C–H activation processes. However, the use of expensive and not readily accessible catalysts complicates the process of pharmacological application of these compounds. A plausible way to overcome this issue is developing and using cheaper, more accessible, and equally effective catalysts. First-row transition (3d) metals have shown to be important catalysts in this matter. This review summarizes the use of 3d metal catalysts in C–H activation processes to obtain potentially (or proved) biologically active compounds.

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Section: Nickel-catalyzed C-h Activationmentioning

confidence: 99%

On the application of 3d metals for C–H activation toward bioactive compounds: The key step for the synthesis of silver bullets

Carvalho¹,

Miranda²,

Nunes³

et al. 2021

Beilstein J. Org. Chem.

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“…Subsequently, the catalytic activities of bisiminoacenaphthylnickel complexes were well predicted to study the influence of coordinated halogen atoms on catalytic performance. The results revealed that the electronic effect plays a predominant role in the Ni-Br system, whereas, in the case of the Ni-Cl system, steric considerations have emerged as the dominant influencing factor [18].…”

Section: Introductionmentioning

confidence: 96%

Catalytic Activity Prediction of α-Diimino Nickel Precatalysts toward Ethylene Polymerization by Machine Learning

Abbas,

Meraz,

Yang

et al. 2024

Catalysts

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The present study explored machine learning methods to predict the catalytic activities of a dataset of 165 α-diimino nickel complexes in ethylene polymerization. Using 25 descriptors as the inputs, the XGBoost model presented the optimal performance among six different algorithms (R2 = 0.999, Rt2 = 0.921, Q2 = 0.561). The results of the analysis indicate that high activity is related to the presence of polarizable atoms and less bulky substituents within the N-aryl group. This approach offers valuable insights on the variation principle of catalytic activity as a function of complex structure, helping to effectively design and optimize α-diimino Ni catalysts with desirable performance.

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Unveiling the mutual effects of hydroxyl and dibenzhydryl groups in α‐diimino‐nickel precatalysts for direct synthesis of polyethylene elastomers

Wang,

Qin,

Mahmood

et al. 2024

Applied Organom Chemis

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The properties and practical applications of polyethylene are closely associated with the polymer molecular weight, polydispersity, degree of branching, and the type of branches and its arrangement within microstructure. In this study, a set of structurally diverse unsymmetrical 1‐(2,6‐dibenzhydryl‐4‐hydroxylphenylimino)‐2‐(2,6‐(R)‐4‐(R1)phenylimino)acenaphthene‐nickel dibromide precatalysts (where Ni2Me [R = Me, R1 = H], Ni2Et [R = Et, R1 = H], Ni2iPr [R = iPr, R1 = H], Ni3Me [R, R1 = Me], Ni2Et,Me [R = Et, R1 = Me]) has been prepared and studied for ethylene polymerization. Molecular structure analysis of Ni2Me and Ni2Et complexes revealed distorted tetrahedral geometries at nickel. The polymerization activities are extremely high for all precatalysts upon activation with either EASC or MMAO aluminum reagents, a trend notably pronounced in the case of the EASC‐activated systems, entering activity in the range of 10 million g mol−1 h−1 at 30°C. The Ni2Me demonstrated exceptional performance at higher temperatures, achieving an activity of 2.4 × 106 g mol−1 h−1 at 100°C and generated high molecular weight polyethylene (Mw = 105 g mol−1) with narrow polymer dispersity across all reaction temperatures (Ð ≈ 1.5). High temperature 13C NMR spectra identified 97–142/1000C branches in resulting polyethylene, a feature significantly dependent on the reaction temperature. In terms of mechanical properties, stress–strain analysis indicated that polyethylene synthesized at lower temperatures displayed superior tensile strength compared with that produced at higher reaction temperatures, while a reverse trend was observed in strain recovery analysis. The high strain recovery (up to 72%) of these polyethylene highlights the characteristic properties of thermoplastic elastomers.

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The Quantitative Influence of Coordinated Halogen Atoms on the Catalytic Performance of Bisiminoacenaphthylnickel Complexes in Ethylene Polymerization

Cited by 9 publications

References 34 publications

On the application of 3d metals for C–H activation toward bioactive compounds: The key step for the synthesis of silver bullets

On the application of 3d metals for C–H activation toward bioactive compounds: The key step for the synthesis of silver bullets

Catalytic Activity Prediction of α-Diimino Nickel Precatalysts toward Ethylene Polymerization by Machine Learning

Unveiling the mutual effects of hydroxyl and dibenzhydryl groups in α‐diimino‐nickel precatalysts for direct synthesis of polyethylene elastomers

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