Journal ArticleDOI
Doubly Bridged ansa-Zirconocenes Based on the Norbornadiene Skeleton: A Quantum Mechanical and Molecular Mechanics Study
TLDR
In this article, the feasibility of doubly bridged ansa-zirconocenes based on the norbornadiene skeleton was investigated by molecular mechanics analysis on models of catalytic intermediates corresponding to the monomer coordination step as well as on the pseudotransition states relative to the possible monomer insertion reaction.About:
This article is published in Organometallics.The article was published on 1996-04-30. It has received 18 citations till now. The article focuses on the topics: Norbornadiene.read more
Citations
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Journal ArticleDOI
Selectivity in propene polymerization with metallocene catalysts.
Journal ArticleDOI
Metallocene catalysts for olefin polymerization: Annual review for 1996
TL;DR: In this paper, a review of research in olefin polymerization by metallocene catalysts published in 1996 is presented, which includes catalysts with only one cyclopentadienyl ring, as well as metallocenes with ligands isolobal to cyclopantadienide.
Journal ArticleDOI
Toward Quantitative Prediction of Stereospecificity of Metallocene-Based Catalysts for α-Olefin Polymerization
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Relationship between regiospecificity and type of stereospecificity in propene polymerization with zirconocene-based catalysts
TL;DR: In this paper, the microstructures of polypropenes produced with several zirconocene-based catalyst systems are compared, to verify the possible correlation between the type of stereospecificity and the amount of regio-regularities.
Journal ArticleDOI
The evolution of the ansa-bridge and its effect on the scope of metallocene chemistry
TL;DR: The bis-cyclopentadienyl-transition metal and -lanthanide metal compounds have been central to some of the most important developments in modernorganometallic chemistry as mentioned in this paper.
References
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Journal ArticleDOI
Ab initio effective core potentials for molecular calculations. Potentials for K to Au including the outermost core orbitals
P. Jeffrey Hay,Willard R. Wadt +1 more
TL;DR: In this article, effective core potentials (ECP) have been derived to replace the innermost core electron for third row (K), fourth row (Rb-Ag), and fifth row (Cs-Au) atoms.
Journal ArticleDOI
Self—Consistent Molecular Orbital Methods. XII. Further Extensions of Gaussian—Type Basis Sets for Use in Molecular Orbital Studies of Organic Molecules
TL;DR: In this article, two extended basis sets (termed 5-31G and 6 -31G) consisting of atomic orbitals expressed as fixed linear combinations of Gaussian functions are presented for the first row atoms carbon to fluorine.
Journal ArticleDOI
Ab initio effective core potentials for molecular calculations. Potentials for main group elements Na to Bi
Willard R. Wadt,P. Jeffrey Hay +1 more
TL;DR: In this article, a consistent set of ab initio effective core potentials (ECP) has been generated for the main group elements from Na to Bi using the procedure originally developed by Kahn.
Journal ArticleDOI
Self‐Consistent Molecular‐Orbital Methods. IX. An Extended Gaussian‐Type Basis for Molecular‐Orbital Studies of Organic Molecules
TL;DR: In this article, an extended basis set of atomic functions expressed as fixed linear combinations of Gaussian functions is presented for hydrogen and the first row atoms carbon to fluorine, where each inner shell is represented by a single basis function taken as a sum of four Gaussians and each valence orbital is split into inner and outer parts described by three and one Gaussian function, respectively.
Journal ArticleDOI
Self-consistent molecular Hartree—Fock—Slater calculations I. The computational procedure
TL;DR: In this paper, a numerical-variational computational scheme for performing self-consistent molecular MO LCAO calculations in the HFS model is presented, where the local exchange approximation is used, but the usual muffin-tin approximation for potentials or densities is avoided.