Introducing DDEC6 atomic population analysis: part 3. Comprehensive method to compute bond orders
TA Manz - RSC advances, 2017 - pubs.rsc.org
Developing a comprehensive method to compute bond orders is a problem that has eluded
chemists since Lewis's pioneering work on chemical bonding a century ago. Here, a …
chemists since Lewis's pioneering work on chemical bonding a century ago. Here, a …
Half-titanocenes for precise olefin polymerisation: Effects of ligand substituents and some mechanistic aspects
K Nomura, J Liu - Dalton Transactions, 2011 - pubs.rsc.org
Selected examples concerning effects of both cyclopentadienyl fragment (Cp′) and anionic
donor ligand (Y) in nonbridged modified half-titanocenes of the type, Cp′ TiX2 (Y)(X …
donor ligand (Y) in nonbridged modified half-titanocenes of the type, Cp′ TiX2 (Y)(X …
Half-titanocenes containing anionic ancillary donor ligands as promising new catalysts for precise olefin polymerisation
K Nomura - Dalton Transactions, 2009 - pubs.rsc.org
Recent efforts concerning nonbridged half-titanocenes containing anionic donor ligand of
the type, Cp′ TiX2 (Y)[Cp′= cyclopentadienyl group; X= halogen, alkyl; Y= anionic …
the type, Cp′ TiX2 (Y)[Cp′= cyclopentadienyl group; X= halogen, alkyl; Y= anionic …
Ion pairing in transition metal catalyzed olefin polymerization
Ion pairing is known to play a key role in stoichiometric and catalytic reactions mediated by
charged transition metal complexes, especially when they are conducted in low-polar …
charged transition metal complexes, especially when they are conducted in low-polar …
Understanding the role of metallocenium ion-pair aggregates on the rate of olefin insertion into the metal–carbon bond
L Sian, A Macchioni, C Zuccaccia - ACS Catalysis, 2019 - ACS Publications
An integrated thermodynamic and kinetic study was carried out to clarify how the formation
of ionic aggregates higher than ion pairs affects the rate of olefin insertion into the Zr–C …
of ionic aggregates higher than ion pairs affects the rate of olefin insertion into the Zr–C …
Automated building of organometallic complexes from 3D fragments
M Foscato, V Venkatraman, G Occhipinti… - Journal of Chemical …, 2014 - ACS Publications
A method for the automated construction of three-dimensional (3D) molecular models of
organometallic species in design studies is described. Molecular structure fragments …
organometallic species in design studies is described. Molecular structure fragments …
Theoretical Mechanistic Studies on the trans-1,4-Specific Polymerization of Isoprene Catalyzed by a Cationic La–Al Binuclear Complex
This paper reports a DFT study on trans-1, 4-specific polymerization of isoprene catalyzed
by the cationic heterobimetallic half-sandwich complex [(C5Me5) La (AlMe4)]+. The possible …
by the cationic heterobimetallic half-sandwich complex [(C5Me5) La (AlMe4)]+. The possible …
Copolymerization of ethylene with α-olefins containing various substituents catalyzed by half-titanocenes: Factors affecting the monomer reactivities
Ethylene copolymerizations with various pentenes [1-pentene, 4-methyl-1-pentene (4M1P),
3-methyl-1-pentene (3M1P), 4, 4-dimethyl-1-pentene (NHEP)] using Cp* TiCl2 (O-2, 6-i …
3-methyl-1-pentene (3M1P), 4, 4-dimethyl-1-pentene (NHEP)] using Cp* TiCl2 (O-2, 6-i …
A computational study of solution equilibria of platinum-based ethylene hydroamination catalytic species including solvation and counterion effects: Proper treatment …
A DFT/B3LYP study of the effect of the explicit inclusion of the Me4P+ cation (as a model of
nBu4P+) on the calculation of solution equilibria involving anionic PtII complexes is …
nBu4P+) on the calculation of solution equilibria involving anionic PtII complexes is …
Computational Studies on Isospecific Polymerization of 1-Hexene Catalyzed by Cationic Rare Earth Metal Alkyl Complex Bearing a C3iPr-trisox Ligand
X Kang, Y Song, Y Luo, G Li, Z Hou, J Qu - Macromolecules, 2012 - ACS Publications
1-Hexene polymerization catalyzed by dicationic rare earth metal alkyl species [Ln (i Pr-
trisox)(CH2SiMe3)] 2+(Ln= Sc and Y; trisox= trisoxazoline) has been computationally …
trisox)(CH2SiMe3)] 2+(Ln= Sc and Y; trisox= trisoxazoline) has been computationally …