NMR chemical shift analysis decodes olefin oligo- and polymerization activity of d0group 4 metal complexes

Metal alkyls programmed to generate metal alkylidenes by α-H abstraction: prognosis from NMR chemical shift

(2018) Christopher P. Gordon et al.   Chemical Science

Linking the Character of the Metal–Ligand Bond to the Ligand NMR Shielding in Transition-Metal Complexes: NMR Contributions from Spin–Orbit Coupling

(2017) Jan Novotný et al.   Journal of Chemical Theory and Computation

Role of Coordination Number, Geometry, and Local Disorder on 27Al NMR Chemical Shifts and Quadrupolar Coupling Constants: Case Study with Aluminosilicates

(2017) Erwin Lam et al.   Journal of Physical Chemistry C

Active Sites in Supported Single-Site Catalysts: An NMR Perspective

(2017) Christophe Copéret et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Exploiting and Understanding the Selectivity of Ru-N-Heterocyclic Carbene Metathesis Catalysts for the Ethenolysis of Cyclic Olefins to α,ω-Dienes

(2017) Pascal S. Engl et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Molecular and Silica-Supported Molybdenum Alkyne Metathesis Catalysts: Influence of Electronics and Dynamics on Activity Revealed by Kinetics, Solid-State NMR, and Chemical Shift Analysis

(2017) Deven P. Estes et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Metathesis Activity Encoded in the Metallacyclobutane Carbon-13 NMR Chemical Shift Tensors

(2017) Christopher P. Gordon et al.   ACS Central Science

Elucidating the Link between NMR Chemical Shifts and Electronic Structure in d0 Olefin Metathesis Catalysts

(2016) Stéphanie Halbert et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Discovery and Development of Pyridine-bis(imine) and Related Catalysts for Olefin Polymerization and Oligomerization

(2015) Brooke L. Small   ACCOUNTS OF CHEMICAL RESEARCH

Development of Group IV Molecular Catalysts for High Temperature Ethylene-α-Olefin Copolymerization Reactions

(2015) Jerzy Klosin et al.   ACCOUNTS OF CHEMICAL RESEARCH

Accurate calculation of 31P NMR chemical shifts in polyoxometalates

(2015) Magda Pascual-Borràs et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

What can NMR spectroscopy of selenoureas and phosphinidenes teach us about the π-accepting abilities of N-heterocyclic carbenes?

(2015) Sai V. C. Vummaleti et al.   Chemical Science

Multinuclear Group 4 Catalysis: Olefin Polymerization Pathways Modified by Strong Metal–Metal Cooperative Effects

(2014) Jennifer P. McInnis et al.   ACCOUNTS OF CHEMICAL RESEARCH

Unusual Hafnium-Pyridylamido/ERnHeterobimetallic Adducts (ERn=ZnR2or AlR3)

(2014) Luca Rocchigiani et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Post-Metallocenes in the Industrial Production of Polyolefins

(2014) Moritz C. Baier et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

17O NMR chemical shifts in oxometalates: from the simplest monometallic species to mixed-metal polyoxometalates

(2014) Magda Pascual-Borràs et al.   Chemical Science

Synthesis and Bonding in Carbene Complexes of an Unsymmetrical Dilithio Methandiide: A Combined Experimental and Theoretical Study

(2013) Viktoria H. Gessner et al.   CHEMISTRY-A EUROPEAN JOURNAL

[(SiO)TaVCl2Me2]: A Well-Defined Silica-Supported Tantalum(V) Surface Complex as Catalyst Precursor for the Selective Cocatalyst-Free Trimerization of Ethylene

(2012) Yin Chen et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Scalar Relativistic Computations and Localized Orbital Analyses of Nuclear Hyperfine Coupling and Paramagnetic NMR Chemical Shifts

(2012) Fredy Aquino et al.   Journal of Chemical Theory and Computation

Origin of the Conformational Modulation of the 13C NMR Chemical Shift of Methoxy Groups in Aromatic Natural Compounds

(2012) Jaromír Toušek et al.   JOURNAL OF PHYSICAL CHEMISTRY A

α- and β-Agostic Alkyl–Titanocene Complexes

(2012) Alexandre F. Dunlop-Brière et al.   ORGANOMETALLICS

Multinuclear Olefin Polymerization Catalysts

(2011) Massimiliano Delferro et al.   CHEMICAL REVIEWS

Interpretation of substituent effects on 13C and 15N NMR chemical shifts in 6-substituted purines

(2011) Stanislav Standara et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Solid-state 17O NMR and computational studies of terminal transition metal oxo compounds

(2011) Jianfeng Zhu et al.   Chemical Science

Olefin Oligomerization via Metallacycles: Dimerization, Trimerization, Tetramerization, and Beyond

(2010) David S. McGuinness   CHEMICAL REVIEWS

Si═X Multiple Bonding with Four-Coordinate Silicon? Insights into the Nature of the Si═O and Si═S Double Bonds in Stable Silanoic Esters and Related Thioesters: A Combined NMR Spectroscopic and Computational Study

(2010) Jan. D. Epping et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Analyzing Pt chemical shifts calculated from relativistic density functional theory using localized orbitals: The role of Pt 5d lone pairs

(2010) Jochen Autschbach et al.   MAGNETIC RESONANCE IN CHEMISTRY

Comparative Theoretical Study on Homopolymerization of α-Olefins by Bis(cyclopentadienyl) Zirconocene and Hafnocene: Elemental Propagation and Termination Reactions between Monomers and Metals

(2010) Anniina Laine et al.   ORGANOMETALLICS

The Chemistry of Catalyst Activation: The Case of Group 4 Polymerization Catalysts†

(2010) Manfred Bochmann   ORGANOMETALLICS

Structures and Properties of Nonchelated, d0Alkyl Alkene Complexes of the Type [Cp2ZrMe(alkene)]+: Elusive Intermediates during Ziegler-Natta Polymerizations of Alkenes

(2009) Francoise Sauriol et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Understanding chemical shielding tensors using group theory, MO analysis, and modern density-functional theory

(2009) Cory M. Widdifield et al.   CONCEPTS IN MAGNETIC RESONANCE PART A

Solid-State Chlorine NMR of Group IV Transition Metal Organometallic Complexes

(2009) Aaron J. Rossini et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Versatile Coordination of Cyclopentadienyl-Arene Ligands and Its Role in Titanium-Catalyzed Ethylene Trimerization

(2009) Edwin Otten et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

New Tantalum Ligand-Free Catalyst System for Highly Selective Trimerization of Ethylene Affording 1-Hexene: New Evidence of a Metallacycle Mechanism

(2009) Rocío Arteaga-Müller et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Oligomerization of Monoolefins by Homogeneous Catalysts

(2009) A. Forestière et al.   Oil & Gas Science and Technology-Revue d IFP Energies nouvelles

On the First Insertion of α-Olefins in Hafnium Pyridyl-Amido Polymerization Catalysts

(2009) Cristiano Zuccaccia et al.   ORGANOMETALLICS

Analyzing NMR shielding tensors calculated with two-component relativistic methods using spin-free localized molecular orbitals

(2008) Jochen Autschbach   JOURNAL OF CHEMICAL PHYSICS

Intra- and Intermolecular NMR Studies on the Activation of Arylcyclometallated Hafnium Pyridyl-Amido Olefin Polymerization Precatalysts

(2008) Cristiano Zuccaccia et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

A DFT Chemical Descriptor to Predict the Selectivity in α-Olefins in the Catalytic Metallacyclic Oligomerization Reaction of Ethylene According to the (Hemi)labile Ligand Coordinating to Titanium

(2008) Theodorus de Bruin et al.   ORGANOMETALLICS