Computational discovery of transition-metal complexes: from high-throughput screening to machine learning

A Nandy, C Duan, MG Taylor, F Liu, AH Steeves… - Chemical …, 2021 - ACS Publications
Transition-metal complexes are attractive targets for the design of catalysts and functional
materials. The behavior of the metal–organic bond, while very tunable for achieving target …

Computational modeling of heterogeneous Ziegler-Natta catalysts for olefins polymerization

N Bahri-Laleh, A Hanifpour, SA Mirmohammadi… - Progress in Polymer …, 2018 - Elsevier
Abstract Since 1963, when Karl Ziegler and Giulio Natta were jointly awarded the Nobel
Prize for their discoveries of the catalytic polymerization of olefins with Ti-chlorides and Al …

The chemistry of catalyst activation: The case of group 4 polymerization catalysts

M Bochmann - Organometallics, 2010 - ACS Publications
Organometallic chemistry has provided the foundation for the development of a wide range
of new olefin polymerization catalysts over the last two to three decades. The unraveling of …

Electronic properties of Ti sites in Ziegler–Natta catalysts

A Piovano, M Signorile, L Braglia, P Torelli… - ACS …, 2021 - ACS Publications
Although Ziegler–Natta (ZN) catalysts play a major role in the polyolefin market, a true
understanding of their properties at the molecular level is still missing. In particular, there is a …

Ex uno plures (“out of one, many”): new paradigms for expanding the range of polyolefins through reversible group transfers

LR Sita - Angewandte Chemie International Edition, 2009 - Wiley Online Library
One catalyst, many materials: The chemistry of polyolefins has been thoroughly explored,
and it sometimes seems as if any given polymer structure can be obtained by derivatization …

Selection of low-dimensional 3-D geometric descriptors for accurate enantioselectivity prediction

G Antinucci, B Dereli, A Vittoria, PHM Budzelaar… - ACS …, 2022 - ACS Publications
This study focuses on building enantioselectivity models using only a few intuitively
meaningful descriptors based on the “buried volume” idea. Appropriate dissection of the …

Unraveling the role of entropy in tuning unimolecular vs. bimolecular reaction rates: The case of olefin polymerization catalyzed by transition metals

L Falivene, V Barone, G Talarico - Molecular Catalysis, 2018 - Elsevier
Olefin polymerization catalyzed by Group 4 transition metals is studied here as test case to
reveal the entropy effects when bimolecular and unimolecular reactions are computed for …

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 …

Frontiers of mechanistic studies of coordination polymerization and oligomerization of α-olefins

KP Bryliakov, EP Talsi - Coordination Chemistry Reviews, 2012 - Elsevier
Homogeneous single-site alkene polymerization is a “mature” field. However, this does not
imply that interest to this research area fades. Moreover, armed by well understood …

[PDF][PDF] Salalen titanium complexes in the highly isospecific polymerization of 1‐hexene and propylene

K Press, A Cohen, I Goldberg, V Venditto… - Angewandte Chemie …, 2011 - academia.edu
Isotactic polypropylene (iPP) is a thermoplastic material of vast importance. The ever-
increasing demand for it is derived from its useful physical properties and the availability of …