Molecular simulation of selective coordination for various silyl ester Lewis base donors with MgCl2 in Ziegler–Natta catalysis DOI
Mohammad Ghashghaee, Hassan Arabi, Mehdi Ghambarian

et al.

Molecular Simulation, Journal Year: 2023, Volume and Issue: 49(15), P. 1431 - 1441

Published: July 24, 2023

ABSTRACTABSTRACTIn this article, we present the influence of substituents with different electron-donating (ED) powers on coordination properties bis(benzoyloxy)dimethylsilane (BDMS) MgCl2 support Ziegler–Natta (ZN) catalysts through molecular simulation adsorption adducts. Thermodynamically, most favourable structure was found diaminoborane substituent in a bridging mode (110) crystalline facet, representing 37.63% increase at PBEh/TZVP strength original silyl ester. Generally, higher ED substituent, exergonicity donor coordination. All new donors except those containing nitro and formyl groups are preferably chemisorbed surface. While nitro, formyl, vinyl, hydroxyl substitutions deteriorated isotacticity polymer, group predicted to enhance isotactic index by 306% relative donor. Particularly, nitrophenyl could improve 69% while its complexation remained thermodynamically controlled regime. Overall, DFT study demonstrated how systematic exploration over wide range power can help design Lewis base for ZN catalysis.KEYWORDS: DFTelectron donorMgCl2Ziegler–Natta catalystsubstituent effect AcknowledgementsThe assistance received from Ms. Mahboobeh Balar is gratefully acknowledged.Disclosure statementNo potential conflict interest reported author(s).

Language: Английский

Assessing the Character of the C6F5 Ligand from the Electrochemical and Photophysical Properties of [Ni(C6F5)2(NN)] Complexes DOI
Rose Jordan,

Sascha A. Schäfer,

Noah Sander

et al.

Inorganic Chemistry, Journal Year: 2024, Volume and Issue: 63(24), P. 11079 - 11091

Published: June 6, 2024

Organonickel complexes containing α-diimine ligands [Ni(C6F5)2(N∧N)] (N∧N = 2,2′-bipyridine (bpy), 2,9-dimethyl-1,10-phenanthroline (dmphen), 3,4,7,8-tetramethyl-1,10-phenanthroline (tmphen), dipyrido[3,2-a:2′,3′-c]phenazine (dppz), 1,4-bis(isopropyl)-1,4-diazabutadiene (iPr-DAB), and 1,4-bis(2,6-dimethylphenyl)-1,4-diazabutadiene (Xyl-DAB) were prepared studied structurally, spectroscopically, electrochemically. Their molecular structures from single-crystal X-ray diffraction show near-perfect square planar Ni(II) coordination except in the case of dmphen. Primary reversible electrochemical reductions range −1 to −2 V vs ferrocene/ferrocenium couple lead mainly diimine-localized radical anion complexes, while secondary −2.5 dianion as shown through spectroelectrochemistry. Irreversible metal-centered oxidations at around 0.7 result rapid aryl–aryl reductive elimination formation decafluorobiphenyl. No photoluminescence was detected for chromophoric room temperature. At 77 K frozen glassy 2-Me-THF matrices, weak dmphen tmphen derivatives, with broad emission bands peaking 570 nm. All results are rationalized support (TD-)DFT calculations, highlighting role C6F5 ligand different systems.

Language: Английский

Citations

1

t-Butyl and Trimethylsilyl Substituents in Nickel Allyl Complexes: Similar but Not the Same DOI Creative Commons

Henry P. DeGroot,

Isaiah R. Speight, William W. Brennessel

et al.

ACS Organic & Inorganic Au, Journal Year: 2024, Volume and Issue: 4(6), P. 658 - 672

Published: Sept. 17, 2024

Metal complexes with

Language: Английский

Citations

1

Trapping the Short‐Chain Odd Carbon Number Olefins Using Nickel(II)‐Catalyzed Tandem Ethylene Oligomerization and Friedel‐Crafts Alkylation of Toluene DOI
Sergey V. Zubkevich, Vladislav А. Тuskaev, Svetlana Gagieva

et al.

Chinese Journal of Chemistry, Journal Year: 2023, Volume and Issue: 41(21), P. 2855 - 2865

Published: May 31, 2023

Comprehensive Summary Nickel(II) complexes with pyrazole‐based ligands are widely employed in catalysis of ethylene oligomerization and subsequent Friedel‐Crafts alkylation toluene. We have prepared ten new nickel(II) dibromide various substituted bis(azolyl)methanes. They been characterized using 1 H NMR, IR, high resolution mass spectrometry elemental analysis. The structures three unambiguously established X‐ray diffraction. It was found that these the presence Et 2 AlCl or 3 Al Cl active both processes (activity up to 3720 kg oligomer ·mol[Ni] −1 ·h ). use results a higher share alkylated products (up 60%). Moreover, catalytic systems activated produced small amounts odd carbon number olefins 0.8%). used as trap for previously undetected short‐chain (C C 5

Language: Английский

Citations

3

Phosphine/Benzocyclone-based Neutral Nickel Catalysts for Ethylene Polymerization and Copolymerization with Polar Monomers DOI
Fei Wang,

Li Pan,

Vladislav А. Тuskaev

et al.

Chinese Journal of Polymer Science, Journal Year: 2023, Volume and Issue: 42(2), P. 202 - 212

Published: Sept. 15, 2023

Language: Английский

Citations

3

o‐Hydroxyarylphosphanes: Strategies for Syntheses of Configurationally Stable, Electronically and Sterically Tunable Ambiphiles with Multiple Applications DOI Creative Commons
Joachim Heinicke

Chemistry - A European Journal, Journal Year: 2023, Volume and Issue: 30(6)

Published: Oct. 31, 2023

o-Hydroxyarylphosphanes are fascinating compounds by their multiple-reactivity features, attributed to the ambident hard and soft Lewis- also Brønstedt acid-base properties, wide tuning opportunities via backbone substituents with ±mesomeric inductive, at P in o-position O steric effects, addition, configurational stability three-valent phosphorus. Air sensitivity may be overcome reversible protection BH

Language: Английский

Citations

3

Concerted flexible and steric strategy in α-diimine nickel and palladium mediated insertion (Co-)Polymerization DOI

Hongyu Ji,

Yuxing Zhang, Yue Chi

et al.

Polymer, Journal Year: 2023, Volume and Issue: 290, P. 126591 - 126591

Published: Dec. 13, 2023

Language: Английский

Citations

3

Efficient Copolymerization of Ethylene with Polar Divinyl Monomer by Phosphino‐Phenolate Nickel Catalyst DOI
Fei Wang,

Xu‐ling Wang,

Li Pan

et al.

Chinese Journal of Chemistry, Journal Year: 2022, Volume and Issue: 41(9), P. 1037 - 1044

Published: Dec. 15, 2022

Comprehensive Summary Direct copolymerization of olefin with polar monomers via a coordination‐insertion mechanism appears as the most efficient and attractive method to prepare functionalized polyolefins. Herein, we carried out direct ethylene allyl acrylate by bulky phosphino‐phenolate nickel catalyst, in which high‐molecular‐weight copolymers bearing five‐membered six‐membered ring structures were afforded. NMR FT‐IR analyses revealed multiplex structure obtained copolymers, both noncyclic structural units pendant moiety (A) well (B) cyclic units, γ ‐butyrolactones (C) δ ‐valerolactone (D) found. Exhilaratingly, content different produced copolymer could be tuned adjusting concentration comonomer. Moreover, also proved that nickel‐based catalyst produce related significantly enhanced molecular weights compared palladium‐based under same conditions.

Language: Английский

Citations

5

Feasibility of Waste Engine Oil Electrooxidation with Ni-Co and Cu-B Catalysts DOI Creative Commons
Paweł P. Włodarczyk, Barbara Włodarczyk

Energies, Journal Year: 2022, Volume and Issue: 15(20), P. 7686 - 7686

Published: Oct. 18, 2022

To implement a circular economy policy, methods of using waste products as starting point for other technologies are constantly researched. One the that should be disposed after use is engine oil (WEO). Despite permanent introduction electrification cars, number combustion vehicles (and, thus, production WEO) increasing. For these reasons, reuse WEOs extremely important; e.g., to oils energy purposes. potential uses this type fuel cells (for direct electricity production). lower costs electrodes cells, catalysts do not contain precious metals being sought. This work shows research WEO electrooxidation feasibility with Ni-Co and Cu-B catalysts. The results showed emulsion on in an electrolyte (a water solution sulfuric acid). Moreover, it was shown occurred all concentrations measurement temperatures (20–80 °C). highest current density obtained measurements 11 mA cm−2 (at 60 °C) electrode.

Language: Английский

Citations

4

Advances in Nanohybrid Membranes for Dye Reduction: A Comprehensive Review DOI Creative Commons
Mahsa Taheri

Global Challenges, Journal Year: 2023, Volume and Issue: 8(1)

Published: Dec. 21, 2023

Separating valuable materials such as dyes from wastewater using membranes and returning them to the production line is a desirable environmental economical procedure. However, sometimes, besides filtration, adsorption, separation processes, pollutant destruction also can be suitable photocatalytic membranes. The art of producing nanohybrid in contrast with nanocomposites encompasses nanomaterial synthesis new product different properties raw for nanohybrids versus composition nanomaterials nanocomposites. According findings this research, confirming proper one challenge that overcome by analyses, other researchers' reports, theoretical assessment physical or chemical reactions. application organic-inorganic frameworks another discussed present work. findings, Nanohybrid Membranes (NHMs) achieve 100% decolorization, but cannot eliminate salts dyes, although removal efficiency notable some salts, especially divalent salts. Hydrophilicity, antifouling properties, flux, pressure, costs, usage frequency, mechanical, chemical, thermal stabilities NHMs should considered.

Language: Английский

Citations

2

Release of Chemicals and Microplastic Particles from Diverse Plastic Consumer Products into Water Under Accelerated Uv Weathering Conditions DOI
Frank Menger, Mara Römerscheid, S. H. Lips

et al.

Published: Jan. 1, 2024

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Language: Английский

Citations

0