Figure - available from: ChemCatChem
This content is subject to copyright. Terms and conditions apply.
The free energy profile for the decomposition reaction of D1 (R=(CH2)12CH3) with Al2Et6. The values are in kcal/mol. Blue indicates the ketone pathway (KP) and red indicates the aldehyde pathway (AP).

The free energy profile for the decomposition reaction of D1 (R=(CH2)12CH3) with Al2Et6. The values are in kcal/mol. Blue indicates the ketone pathway (KP) and red indicates the aldehyde pathway (AP).

Source publication
Article
Full-text available
Developing donors for Ziegler‐Natta (ZN) catalysis to control the polymerization reaction and produce polymers with desirable properties has always been challenging due to the multi‐component nature of the catalytic systems. Here, we have developed a new synthetic protocol for making two external donors, D1 (2,2,2‐trifluoroethyl myristate) and D2 (...

Similar publications

Preprint
Full-text available
The recently proposed r²SCAN meta-GGA of Furness and coworkers is used to construct an efficient composite electronic-structure method termed r²SCAN-3c. To this end, the unaltered r$^2$SCAN functional is combined with a tailor-made triple-zeta Gaussian AO-basis as well as with refitted D4 and gCP corrections for London-dispersion and basis-set supe...
Preprint
Full-text available
In our work to investigate the photophysical, antibacterial, theoretical and topological analysis of four C-alkyl calix[4]resorcinarenes (C4RAs). The solvatochromism and photophysical properties of C4RAs in different solvents were recorded in both UV-Visible and fluorescence spectral studies. The total antioxidant capacity and antibacterial activit...
Article
Full-text available
In our work to investigate the photophysical, antioxidant, antibacterial, DFT and topological analysis of four C-alkyl calix[4]resorcinarenes (3a-3d - C4RAs). The photophysical properties of C4RAs in selected solvents were recorded using both UV-Visible and fluorescence spectral studies. The absorption and emission maximum of four C4RAs were observ...
Article
Full-text available
The investigation into conducting organic polymers and cyanogen halides (COPs-CNX) complexes’ optimization at the M06-2X/6-31+G(d) level, alongside subsequent analyses, provides valuable insights into the interaction mechanisms between COPs and CNX molecules. The basis set superposition error (BSSE)–corrected interaction energies emphasize the pron...
Preprint
Full-text available
Density-functional theory calculations including dispersion at BLYP-D3(BJ)/def2-SVP level of theory were performed for a series of systems based on cyclodextrin complexation with boron-based aromatic compounds. Elaborated investigations were carried out using different quantum chemical parameters such as computed complexation energies, theoretical...

Citations

Article
Full-text available
The performance of isopropyl myristate, methyl trimethylacetate, and dibutyl sebacate (IPM, MTMA, and DBS respectively) as activity limiting agents (ALA) were evaluated using a post phthalate Ziegler Natta catalyst system...
Chapter
Regarding technical and market importance, the number of producers and processors, applications and uses, and industrial and private consumers, polyolefin plastics have reached a position parallel to that of other materials like metals, solid‐state or wooden materials, and organic and inorganic fibers. Polyolefin waxes are by far the most important types of fully synthetic waxes followed by Fischer‐Tropsch‐based waxes. And among polyolefin waxes, polyethylene waxes play a dominant role regarding market and applications, far ahead of other species like polypropylene waxes. Low density polyethylene waxes are produced by high pressure free‐radical polymerization. In recent years, traditional and cultural textiles have become part of international fashion. All over many African countries, locally produced wax fabrics became an important element of the cultural landscape. Low‐pressure injection molding, high‐pressure injection molding and micro high‐pressure injection molding technical equipment and process have preferably been developed for the ceramics industry.
Article
Ziegler–Natta (Z–N) catalyst is a remarkable catalyst for olefin polymerization in the petrochemical industry. However, the role of each component remains unclear because of the complicated constituents and structures. MgCl2 is a suitable support for Z–N catalyst, which can improve the activity and stereoselectivity during olefin polymerization and achieve large-scale production of polyolefin under mild conditions. In exploring the role of MgCl2 in the Z–N catalyst system for ethylene polymerization, the stable surface of undercoordinated Mg cations, including (104), (101), (012), (110), and (015) in α-MgCl2 and (010), (011), (012), (110), and (111) in β-MgCl2 was used to load the catalyst, and the mechanism of ethylene polymerization was simulated using the periodic density functional theory. This research found that the curve between the energy barrier of ethylene polymerization and the surface energy of MgCl2 represented the volcano plot, which was consistent with the Sabatier principle. The surface energy of the support was an effective descriptor for predicting catalyst performances.
Article
The innovation of Ziegler-Natta (Z-N) catalysts opened a novel aspect of chemistry in terms of polyolefin formation. Significant progress of more than fifty years in catalytic olefin polymerization simplified polyolefin production by optimizing the reaction conditions and internal donors. In this review, we particularly emphasized on recent development on different internal donor based Z-N catalyst systems, the role of external electron donors and co-catalyst chemistry. Furthermore, the Ziegler-Natta catalyst system, polymerization reaction, and polymer process technologies gradually upgrading to produce different polyolefin products. In particular, polyolefin fibers, composites, foam, blends and polyolefin-based 3D-printing products targeted in this review for substantial benefits of both society and highly diversified industries.