<?xml version="1.0" encoding="UTF-8"?><xml><records><record><source-app name="Biblio" version="7.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Shaikh, Maulali H.</style></author><author><style face="normal" font="default" size="100%">Ramekar, V. Rohan</style></author><author><style face="normal" font="default" size="100%">Jawoor, Shailaja</style></author><author><style face="normal" font="default" size="100%">Dash, Soumya R.</style></author><author><style face="normal" font="default" size="100%">Birajadar, Rajkumar S.</style></author><author><style face="normal" font="default" size="100%">Pawal, Sandip B.</style></author><author><style face="normal" font="default" size="100%">Thenmani, Nandakumar</style></author><author><style face="normal" font="default" size="100%">Vanka, Kumar</style></author><author><style face="normal" font="default" size="100%">Chikkali, Samir H.</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Designing of imine thiophene-ligated metal-complexes and implication in ethylene polymerization</style></title><secondary-title><style face="normal" font="default" size="100%">Journal of Macromolecular Science Part A-Pure and Applied Chemistry</style></secondary-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">Cr-complexes</style></keyword><keyword><style  face="normal" font="default" size="100%">DFT</style></keyword><keyword><style  face="normal" font="default" size="100%">high-density polyethylene</style></keyword><keyword><style  face="normal" font="default" size="100%">Imine thiophene ligand</style></keyword><keyword><style  face="normal" font="default" size="100%">Polyethylene</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">2024</style></year><pub-dates><date><style  face="normal" font="default" size="100%">SEP</style></date></pub-dates></dates><language><style face="normal" font="default" size="100%">eng</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;
	Polyethylene is the single largest volume polymer produced globally using Ziegler-type catalysts. Numerous modifications have been reported in search of a better catalyst that can control molecular weight, polydispersity, and branching. In our attempts to identify a suitable imine thiophene-ligated chromium complex, we examined 9 different titanium complexes computationally. The DFT investigations considered barriers for insertion, propagation, and termination by beta-H elimination or chain transfer, and identified N-(4-methoxyphenyl)-2-phenyl-1-(thiophen-2-yl)ethan-1-imine(L9) as the most suitable ligand. Subsequently, L9 was prepared in good yield (70%) by condensing 2-phenyl-1-(thiophen-2-yl)ethan-1-one with 4-methoxyaniline. Ligand L9 was treated with early transition metal precursors (Ti, Cr, Zr) to generate a homogenous catalyst. The identity of these catalysts was unambiguously ascertained using a combination of NMR, ICP, FT-IR, UV-Vis spectroscopy, and ESI-MS. The performance of L9-ligated titanium complex [Cat.1] was examined in ethylene polymerization using MMAO as a co-catalyst. Insertion of ethylene was tracked using high-pressure NMR experiments and Cat.1 was found to be active in the polymerization. Ethylene polymerization conditions were optimized to obtain high activity and molecular weight polyethylene. The chromium complex [Cat.2] outperformed the Ti and Zr-derived catalysts with the highest TOF of 6294 mol of PE/mol of Cr/h. Cat.2 produced high molecular weight, high-density polyethylene.&lt;/p&gt;
</style></abstract><work-type><style face="normal" font="default" size="100%">Article; Early Access</style></work-type><custom3><style face="normal" font="default" size="100%">&lt;p&gt;
	Foreign&lt;/p&gt;
</style></custom3><custom4><style face="normal" font="default" size="100%">&lt;p&gt;
	2.5&lt;/p&gt;
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