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View article: Mechanism of Action of MAO’s <i>Molecular Cousin</i>
Mechanism of Action of MAO’s <i>Molecular Cousin</i> Open
The aluminum-alkyl borate (AAB) salt {[iBu2(DMA)-Al]2(μ-H)}+[B-(C6F5)4]- (AlHAl_DMA; DMA = N,N-dimethylaniline) is able of fully activating d…
View article: Comonomer Reactivity Trends in Catalytic Ethene/1-Alkene Copolymerizations to Linear Low-Density Polyethylene
Comonomer Reactivity Trends in Catalytic Ethene/1-Alkene Copolymerizations to Linear Low-Density Polyethylene Open
Linear Low-Density Polyethylene (LLDPE) is a versatile polyolefin made by copolymerizing ethene with minor amounts of a 1-alkene. The short side chain branches in the comonomer units partly hinder the ability of the polyethylene main chain…
View article: AI-Aided Crystallization Elution Fractionation (CEF) Assessment of Polyolefin Resins
AI-Aided Crystallization Elution Fractionation (CEF) Assessment of Polyolefin Resins Open
Artificial Intelligence (AI) tools and methods are dramatically innovating the application protocols of most polymer characterization techniques. In this paper, we demonstrate that, with the aid of custom-made and properly trained machine …
View article: Probing the Interaction of Diester Internal Donors (ID) with AlEt3 on Ziegler-Natta Surfaces: A Comparison Between Binary (MgCl2/ID) and Ternary (MgCl2/ID/TiCl4) Formulations
Probing the Interaction of Diester Internal Donors (ID) with AlEt3 on Ziegler-Natta Surfaces: A Comparison Between Binary (MgCl2/ID) and Ternary (MgCl2/ID/TiCl4) Formulations Open
Organic electron donors are essential components of Ziegler-Natta (ZN) catalysts to produce isotactic polypropylene. In particular, aromatic or aliphatic diesters are widely used as ‘Internal Donors’ (ID) in MgCl2/ID/TiCl4 precatalyst form…
View article: A Straightforward Methodology for the Quantification of Long Chain Branches in Polyethylene by 13C NMR Spectroscopy
A Straightforward Methodology for the Quantification of Long Chain Branches in Polyethylene by 13C NMR Spectroscopy Open
Formation of long chain branches (LCB) in polyethylene (PE), via incorporation of in situ generated vinyl macromonomers, is known to affect material properties dramatically, making their detection and quantification of primary importance. …
View article: Chromophore Quench-Labeling for Active Sites Counting in Ti-Based Ziegler–Natta Catalysts
Chromophore Quench-Labeling for Active Sites Counting in Ti-Based Ziegler–Natta Catalysts Open
Chromophore quench-labeling (CQL) is an elegant and effective method to count the fraction of active metal (x*) in olefin polymerizations mediated by molecular transition metal catalysts. In this study, the method was successfully applied …
View article: Data Driven Modeling of Ziegler–Natta Polypropylene Catalysts: Revisiting the Role of the Internal Donor
Data Driven Modeling of Ziegler–Natta Polypropylene Catalysts: Revisiting the Role of the Internal Donor Open
View article: Automated Ultra-Fast <sup>13</sup>C NMR Analysis of Polyolefin Materials
Automated Ultra-Fast <sup>13</sup>C NMR Analysis of Polyolefin Materials Open
Polyolefins are unique among synthetic polymers because their wide application envelope originates from a finely controlled microstructure of hydrocarbon chains, lacking any distinctive functional groups. This hampers the methods of automa…
View article: Electronic effects in early transition metal catalyzed olefin polymerization: challenges in featurization and descriptor strengths and weaknesses
Electronic effects in early transition metal catalyzed olefin polymerization: challenges in featurization and descriptor strengths and weaknesses Open
Understanding electronic descriptor strengths and weaknesses can indicate applicability domains in machine learning approaches and foreshadow model limitations.
View article: α-Olefin Oligomerization Mediated by Group 4 Metallocene Catalysts: An Extreme Manifestation of the Multisite Nature of Methylaluminoxane
α-Olefin Oligomerization Mediated by Group 4 Metallocene Catalysts: An Extreme Manifestation of the Multisite Nature of Methylaluminoxane Open
Group 4 metallocenes are competent catalysts for the oligomerization of higher α-olefins. Among the many chemical and physical variables of importance in the process, one is the choice of cocatalyst (activator). The impact of various activ…
View article: End-to-End High-Throughput Approach for Data-Driven Internal Donor Development in Heterogeneous Ziegler-Natta Propylene Polymerization
End-to-End High-Throughput Approach for Data-Driven Internal Donor Development in Heterogeneous Ziegler-Natta Propylene Polymerization Open
Internal donors (IDs) play a decisive role in shaping the structure and performance of Ziegler-Natta catalyst formulations for the isotactic polypropylene production. Unfortunately, their diverse and intricate functions remain elusive, and…
View article: CCDC 2272133: Experimental Crystal Structure Determination
CCDC 2272133: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: Cocatalyst effects in Hf-catalysed olefin polymerization: taking well-defined Al–alkyl borate salts into account
Cocatalyst effects in Hf-catalysed olefin polymerization: taking well-defined Al–alkyl borate salts into account Open
The performance of AlHAl was explored in combination with several metallocene and “post-metallocene” Hf catalysts for olefin polymerization. Comparison with established cocatalysts provides intriguing insights on the properties of this nov…
View article: Triptycene as a scaffold in metallocene catalyzed olefin polymerization
Triptycene as a scaffold in metallocene catalyzed olefin polymerization Open
A set of metallocene catalysts bearing triptycene moieties in different positions was tested in olefin (co)polymerization. Comparison of results with QSPR predictions not parametrized for these exotic ligand variations demonstrates that tr…
View article: Zirconium complexes of an aminophenolate-etherphenolate ONO'O ligand: Synthesis, characterization and catalytic properties
Zirconium complexes of an aminophenolate-etherphenolate ONO'O ligand: Synthesis, characterization and catalytic properties Open
A synthetic protocol to access new aminophenolate-etherphenolate ONO'O ligands is presented. Zirconium iso-propoxide and benzyl complexes of a prototypical tert-butyl substituted ONO'O ligand can be synthesized in high yields as single con…
View article: Effect of Segregation Strength on Mesophase Separation in Statistical Multiblock Copolymers Synthesized through a High-Throughput Experimentation Approach
Effect of Segregation Strength on Mesophase Separation in Statistical Multiblock Copolymers Synthesized through a High-Throughput Experimentation Approach Open
Ethylene/hex-1-ene (E/H) statistical multiblock copolymers (MBCs) with molecular mass between 144 and 188 kDa, and segregation strength greater than that of commercially available samples, are prepared in a high-throughput parallel pressur…
View article: CCDC 2283479: Experimental Crystal Structure Determination
CCDC 2283479: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 2272131: Experimental Crystal Structure Determination
CCDC 2272131: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 2272132: Experimental Crystal Structure Determination
CCDC 2272132: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: Octahedral Zirconium Salan Catalysts for Olefin Polymerization: Substituent and Solvent Effects on Structure and Dynamics
Octahedral Zirconium Salan Catalysts for Olefin Polymerization: Substituent and Solvent Effects on Structure and Dynamics Open
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 identified as a mer-mer isomer (MM); formation of …
View article: Fast Analytics of High-Impact Polypropylene (HIPP)
Fast Analytics of High-Impact Polypropylene (HIPP) Open
High-impact polypropylenes (HIPPs) are complex blends, featuring a crystalline isotactic polypropylene matrix and a dispersed phase consisting of an amorphous ethylene/propylene copolymer (EPR). The relative amount of EPR and its compositi…
View article: A Hydrocarbon Soluble, Molecular and “Complete” Al-Cocatalyst for High Temperature Olefin Polymerization
A Hydrocarbon Soluble, Molecular and “Complete” Al-Cocatalyst for High Temperature Olefin Polymerization Open
The dinuclear aluminum salt {[iBu2(DMA)Al]2(μ-H)}+[B(C6F5)4]− (AlHAl; DMA = N,N-dimethylaniline) is the prototype of a new class of molecular cocatalysts for catalytic olefin polymerization, its modular nature offering easy avenues for tai…
View article: Manipulating pre-equilibria in olefin polymerization catalysis: backbone-stiffening converts a living into a highly active salan-type catalyst
Manipulating pre-equilibria in olefin polymerization catalysis: backbone-stiffening converts a living into a highly active salan-type catalyst Open
Stiffening the catalyst backbone of a slow salan-type catalyst converts it into a highly active indanosalan catalyst, producing highly isotactic PP with an activity rivalling the most productive known salan-catalyst, with much higher MW ca…
View article: Extending the High-Throughput Experimentation (HTE) Approach to Catalytic Olefin Polymerizations: From Catalysts to Materials
Extending the High-Throughput Experimentation (HTE) Approach to Catalytic Olefin Polymerizations: From Catalysts to Materials Open
In this study, a state-of-the-art high-throughput experimentation (HTE) workflow for catalytic olefin polymerization, covering an unprecedented wide part of the polymer knowledge and value chains from catalytic synthesis all the way down t…
View article: Selection of Low-Dimensional 3-D Geometric Descriptors for Accurate Enantioselectivity Prediction
Selection of Low-Dimensional 3-D Geometric Descriptors for Accurate Enantioselectivity Prediction Open
This study focuses on building enantioselectivity models using only a few intuitively meaningful descriptors based on the “buried volume” idea. Appropriate dissection of the sphere is used to calculate the buried volume of quadrants and oc…
View article: CCDC 2121516: Experimental Crystal Structure Determination
CCDC 2121516: Experimental Crystal Structure Determination Open
View article: CCDC 2121515: Experimental Crystal Structure Determination
CCDC 2121515: Experimental Crystal Structure Determination Open
View article: Role of Solvent Coordination on the Structure and Dynamics of <i>ansa</i>-Zirconocenium Ion Pairs in Aromatic Hydrocarbons
Role of Solvent Coordination on the Structure and Dynamics of <i>ansa</i>-Zirconocenium Ion Pairs in Aromatic Hydrocarbons Open
The solution structure and dynamics of three prototypical bis-indenyl ansa-zirconocenium methyl cations (Me2Si(2-methyl-4-phenyl-6-tert-butylindenyl)2ZrMe+, [1Me]+; Me2Si(2,4-dimethylindenyl)2ZrMe+, [2Me]+; Me2Si(indenyl)2ZrMe+, [3Me]+) pa…
View article: Hafnium vs. Zirconium, the Perpetual Battle for Supremacy in Catalytic Olefin Polymerization: A Simple Matter of Electrophilicity?
Hafnium vs. Zirconium, the Perpetual Battle for Supremacy in Catalytic Olefin Polymerization: A Simple Matter of Electrophilicity? Open
The performance of C2-symmetric ansa-hafnocene catalysts for isotactic polypropylene typically deteriorates at increasing temperature much faster than that of their zirconium analogues. Herein, we analyze in detail a set of five Hf/Zr meta…
View article: CCDC 2046699: Experimental Crystal Structure Determination
CCDC 2046699: Experimental Crystal Structure Determination Open