A Density Functional Study on the Origin of the Propagation Barrier in the Homogeneous Ethylene Polymerization with Kaminsky-Type Catalysts

John C. W. Lohrenz; Tom K. Woo; Tom Ziegler

doi:10.1021/ja00156a017

A Density Functional Study on the Origin of the Propagation Barrier in the Homogeneous Ethylene Polymerization with Kaminsky-Type Catalysts

Journal of the American Chemical Society ◽

10.1021/ja00156a017 ◽

1995 ◽

Vol 117 (51) ◽

pp. 12793-12800 ◽

Cited By ~ 98

Author(s):

John C. W. Lohrenz ◽

Tom K. Woo ◽

Tom Ziegler

Keyword(s):

Ethylene Polymerization ◽

Density Functional ◽

Functional Study ◽

Density Functional Study

Density functional study of ethylene polymerization on zirconocene catalysts

Russian Chemical Bulletin ◽

10.1007/bf02496344 ◽

2000 ◽

Vol 49 (10) ◽

pp. 1735-1741 ◽

Cited By ~ 1

Author(s):

I. E. Nifant'ev ◽

L. Yu. Ustynyuk ◽

D. N. Laikov

Keyword(s):

Ethylene Polymerization ◽

Density Functional ◽

Functional Study ◽

Density Functional Study

The influence of the counterion B(C6F5)3CH3– and solvent effects on the propagation and termination steps of ethylene polymerization catalyzed by Cp2ZrR+ (R=Me,Pr). A density functional study

Comptes Rendus Chimie ◽

10.1016/j.crci.2004.10.036 ◽

2005 ◽

Vol 8 (9-10) ◽

pp. 1552-1565 ◽

Cited By ~ 12

Author(s):

Tom Ziegler ◽

Kumar Vanka ◽

Zhitao Xu

Keyword(s):

Solvent Effects ◽

Ethylene Polymerization ◽

Density Functional ◽

Functional Study ◽

Density Functional Study

A Density Functional Study of the Competing Processes Occurring in Solution during Ethylene Polymerization by the Catalyst (1,2-Me2Cp)2ZrMe+

Organometallics ◽

10.1021/om0008631 ◽

2001 ◽

Vol 20 (5) ◽

pp. 905-913 ◽

Cited By ~ 26

Author(s):

Kumar Vanka ◽

Tom Ziegler

Keyword(s):

Ethylene Polymerization ◽

Density Functional ◽

Functional Study ◽

Density Functional Study

Density Functional Study of Ethylene Polymerization Catalyzed by a Zirconium Non-Cyclopentadienyl Complex, L2ZrCH3+. Effects of Ligands and Bulky Substituents

Organometallics ◽

10.1021/om000705+ ◽

2001 ◽

Vol 20 (2) ◽

pp. 309-323 ◽

Cited By ~ 19

Author(s):

Sergei F. Vyboishchikov ◽

Djamaladdin G. Musaev ◽

Robert D. J. Froese ◽

Keiji Morokuma

Keyword(s):

Ethylene Polymerization ◽

Density Functional ◽

Functional Study ◽

Density Functional Study

A Density Functional Study of the Mechanism of the Diimine−Nickel-Catalyzed Ethylene Polymerization Reaction

Journal of the American Chemical Society ◽

10.1021/ja9628314 ◽

1997 ◽

Vol 119 (2) ◽

pp. 367-374 ◽

Cited By ~ 103

Author(s):

Djamaladdin G. Musaev ◽

Robert D. J. Froese ◽

Mats Svensson ◽

Keiji Morokuma

Keyword(s):

Ethylene Polymerization ◽

Density Functional ◽

Polymerization Reaction ◽

Functional Study ◽

Density Functional Study

Effect of Solvent Polarity on the Initiation and the Propagation of Ethylene Polymerization with Constrained Geometry Catalyst/MAO Catalytic System: A Density Functional Study with the Conductor-Like Screening Model

Macromolecules ◽

10.1021/ma0481961 ◽

2005 ◽

Vol 38 (4) ◽

pp. 1402-1409 ◽

Cited By ~ 16

Author(s):

Sung Hoon Yang ◽

June Huh ◽

Won Ho Jo

Keyword(s):

Catalytic System ◽

Ethylene Polymerization ◽

Density Functional ◽

Solvent Polarity ◽

Functional Study ◽

Density Functional Study ◽

Effect Of Solvent ◽

Screening Model ◽

System A ◽

Constrained Geometry

Density Functional Study of the Mechanism of the Palladium(II)-Catalyzed Ethylene Polymerization Reaction

Organometallics ◽

10.1021/om961033j ◽

1997 ◽

Vol 16 (9) ◽

pp. 1933-1945 ◽

Cited By ~ 61

Author(s):

Djamaladdin G. Musaev ◽

Mats Svensson ◽

Keiji Morokuma ◽

Staffan Strömberg ◽

Krister Zetterberg ◽

...

Keyword(s):

Ethylene Polymerization ◽

Density Functional ◽

Polymerization Reaction ◽

Functional Study ◽

Density Functional Study

Combinedab initio and density functional study of ring chain tautomerism in benzofurazan-1-oxide

Journal of Computational Chemistry ◽

10.1002/jcc.5 ◽

1996 ◽

Vol 17 (16) ◽

pp. 1848-1856 ◽

Cited By ~ 2

Author(s):

Guntram Rauhut

Keyword(s):

Density Functional ◽

Functional Study ◽

Density Functional Study

Density Functional Study of the First-Row Transition-Metal Monoxides*

Zeitschrift für Physikalische Chemie ◽

10.1524/zpch.1996.1.1.039 ◽

1996 ◽

Vol 1 (1) ◽

pp. 39-49

Author(s):

J. Piechota ◽

M. Suffczyński

Keyword(s):

Transition Metal ◽

Density Functional ◽

Functional Study ◽

Density Functional Study

Predicted structures and electronic properties of gallium-indium clusters GamInn–m (n = 4, 6, 8 and m < n): A density functional study

Журнал структурной химии ◽

10.26902/jsc20180501 ◽

2018 ◽

Vol 59 (5) ◽

Keyword(s):

Electronic Properties ◽

Density Functional ◽

Functional Study ◽

Density Functional Study