An entry from the Cambridge Structural Database, the world's repository for small molecule cr... more 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 from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
In this contribution, we report full details of the ethylene, 1,3-butadiene, and propylene homopo... more In this contribution, we report full details of the ethylene, 1,3-butadiene, and propylene homopolymerization processes mediated by alkylated bis(trimethyl)silylamide lanthanide-grafted complexes using a density functional theory (DFT) study of the initiation and first propagation steps. These systems allows us (i) to examine the role of the grafting mode on the kinetics and thermodynamics of the three processes considered, (ii) to confirm the catalytic behavior of these grafted complexes in ethylene polymerization, (iii) to rationalize the experimental preference for 1,4-cis polymerization of 1,3-butadiene, and (iv) to provide unprecedented information on the catalytic activity of the lanthanide-grafted complex as a propylene hompolymerization catalyst.
Actinide chemistry is an important field in both academic and industrial research. It is mainly a... more Actinide chemistry is an important field in both academic and industrial research. It is mainly associated with the problem of nuclear waste reprocessing. However, experimental studies mainly focus on thorium (Th) and/or uranium (U) complexes.17 This is due to the complexity of ...
An entry from the Cambridge Structural Database, the world's repository for small molecule cr... more 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 from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
In this contribution, we report full details of the ethylene, 1,3-butadiene, and propylene homopo... more In this contribution, we report full details of the ethylene, 1,3-butadiene, and propylene homopolymerization processes mediated by alkylated bis(trimethyl)silylamide lanthanide-grafted complexes using a density functional theory (DFT) study of the initiation and first propagation steps. These systems allows us (i) to examine the role of the grafting mode on the kinetics and thermodynamics of the three processes considered, (ii) to confirm the catalytic behavior of these grafted complexes in ethylene polymerization, (iii) to rationalize the experimental preference for 1,4-cis polymerization of 1,3-butadiene, and (iv) to provide unprecedented information on the catalytic activity of the lanthanide-grafted complex as a propylene hompolymerization catalyst.
Actinide chemistry is an important field in both academic and industrial research. It is mainly a... more Actinide chemistry is an important field in both academic and industrial research. It is mainly associated with the problem of nuclear waste reprocessing. However, experimental studies mainly focus on thorium (Th) and/or uranium (U) complexes.17 This is due to the complexity of ...
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