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

Sung Hoon Yang; June Huh; Won Ho Jo

doi:10.1021/ma0481961

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

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Insights into the Structure and Reactivity of Acylperoxo Complexes in the Kochi−Jacobsen−Katsuki Catalytic System. A Density Functional Study

Journal of the American Chemical Society ◽

10.1021/ja0343656 ◽

2003 ◽

Vol 125 (45) ◽

pp. 13879-13889 ◽

Cited By ~ 16

Author(s):

Ilja V. Khavrutskii ◽

Djamaladdin G. Musaev ◽

Keiji Morokuma

Keyword(s):

Catalytic System ◽

Density Functional ◽

Functional Study ◽

Density Functional Study ◽

System A

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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

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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

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Density functional study of the insertion mechanism for ethylene-styrene copolymerization with constrained geometry catalysts

The Journal of Chemical Physics ◽

10.1063/1.1581254 ◽

2003 ◽

Vol 119 (3) ◽

pp. 1824-1837 ◽

Cited By ~ 17

Author(s):

Sung Hoon Yang ◽

Won Ho Jo ◽

Seok Kyun Noh

Keyword(s):

Density Functional ◽

Functional Study ◽

Density Functional Study ◽

Constrained Geometry ◽

Insertion Mechanism

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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

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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

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Local-symmetry distortion, optical properties, and plasmonic states of monoclinic Hf0.5Zr0.5O2 system: a density-functional study

Materials Research Express ◽

10.1088/2053-1591/aad88c ◽

2018 ◽

Vol 5 (9) ◽

pp. 096303 ◽

Cited By ~ 2

Author(s):

Shibghatullah Muhammady ◽

Yudhi Kurniawan ◽

Suryana ◽

Yudi Darma

Keyword(s):

Optical Properties ◽

Density Functional ◽

Local Symmetry ◽

Functional Study ◽

Density Functional Study ◽

System A

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A Density Functional Study of Chain Growing and Chain Terminating Steps in Olefin Polymerization by Metallocene and Constrained Geometry Catalysts

Organometallics ◽

10.1021/om00018a019 ◽

1994 ◽

Vol 13 (6) ◽

pp. 2252-2261 ◽

Cited By ~ 126

Author(s):

T. K. Woo ◽

L. Fan ◽

T. Ziegler

Keyword(s):

Density Functional ◽

Olefin Polymerization ◽

Functional Study ◽

Density Functional Study ◽

Constrained Geometry

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Combined Static and Dynamic Density Functional Study of the Ti(IV) Constrained Geometry Catalyst (CpSiH2NH)TiR+. 1. Resting States and Chain Propagation

Journal of the American Chemical Society ◽

10.1021/ja962525q ◽

1996 ◽

Vol 118 (51) ◽

pp. 13021-13030 ◽

Cited By ~ 70

Author(s):

Tom K. Woo ◽

Peter M. Margl ◽

John C. W. Lohrenz ◽

Peter E. Blöchl ◽

Tom Ziegler

Keyword(s):

Density Functional ◽

Chain Propagation ◽

Functional Study ◽

Dynamic Density ◽

Density Functional Study ◽

Constrained Geometry ◽

Constrained Geometry Catalyst

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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

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