% V Bur index and steric maps: from predictive catalysis to machine learning

S Escayola, N Bahri-Laleh, A Poater - Chemical Society Reviews, 2024 - pubs.rsc.org
Steric indices are parameters used in chemistry to describe the spatial arrangement of
atoms or groups of atoms in molecules. They are important in determining the reactivity …

Recent advancements in mechanistic studies of palladium-and nickel-catalyzed ethylene copolymerization with polar monomers

Z Song, S Wang, R Gao, Y Wang, Q Gou, G Zheng… - Polymers, 2023 - mdpi.com
The introduction of polar functional groups into polyolefin chain structures creates
opportunities to enhance specific properties, such as adhesion, dyeability, printability …

Manipulating pre-equilibria in olefin polymerization catalysis: backbone-stiffening converts a living into a highly active salan-type catalyst

DV Uborsky, MI Sharikov, GP Goryunov… - Inorganic Chemistry …, 2023 - pubs.rsc.org
Stiffening of the catalyst backbone of salan-type catalyst 1via ring closure yields
indanosalan 3 and increases activity and molar mass capability by two orders of magnitude …

Octahedral Zirconium Salan Catalysts for Olefin Polymerization: Substituent and Solvent Effects on Structure and Dynamics

A Dall'Anese, PS Kulyabin, DV Uborsky… - Inorganic …, 2023 - ACS Publications
Group 4 metal-Salan olefin polymerization catalysts typically have relatively low activity,
being slowed down by a pre-equilibrium favoring a non-polymerization active resting state …

The Interplay of Backbone Stiffening and Active Pocket Design in Bis (phenolate-ether) Zr/Hf Propene Polymerization Catalysts

A Vittoria, PS Kulyabin, G Antinucci, AN Iashin… - ACS …, 2023 - ACS Publications
For [OOOO]-type catalysts, the introduction of two methyl substituents behind the active site,
at the backbone C3 linker, can substantially impact performance in propene polymerization …

The evolution of stereoselective olefin polymerization modeling

L Cavallo - Polymer, 2024 - Elsevier
We review the story of stereoselective 1-olefin polymerization with a focus on the production
of isotactic polypropylene. Starting from the visionary modeling of early TiCl 3 catalysts, this …

Paving the road towards automated homogeneous catalyst design

AV Kalikadien, A Mirza, AN Hossaini… - …, 2024 - Wiley Online Library
In the past decade, computational tools have become integral to catalyst design. They
continue to offer significant support to experimental organic synthesis and catalysis …

End-to-End High-Throughput Approach for Data-Driven Internal Donor Development in Heterogeneous Ziegler–Natta Propylene Polymerization

T Taniike, FD Cannavacciuolo, M Khoshsefat… - ACS …, 2024 - ACS Publications
Internal donors (IDs) play a decisive role in shaping the structure and performance of Ziegler–
Natta catalyst formulations for isotactic polypropylene production. Unfortunately, their …

MgCl2-Supported Ziegler–Natta Catalysts for Propene Polymerization: Before Activation

G Antinucci, FD Cannavacciuolo, C Ehm… - …, 2024 - ACS Publications
Modern “high-yield” Ziegler–Natta (HY-ZN) catalysts for the isotactic polymerization of
propene consist of MgCl2/TiCl4/electron donor/AlEt3 formulations which are much more …

[HTML][HTML] Zirconium complexes of an aminophenolate-etherphenolate ONO'O ligand: Synthesis, characterization and catalytic properties

A Vittoria, F Zaccaria, P Oriente, C Ehm… - Journal of …, 2024 - Elsevier
A synthetic protocol to access new aminophenolate-etherphenolate ONO'O ligands is
presented. Zirconium iso-propoxide and benzyl complexes of a prototypical tert-butyl …