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

Sung Hoon Yang; Won Ho Jo; Seok Kyun Noh

doi:10.1063/1.1581254

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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Mechanistic Studies of the 1,4-Polymerization of Butadiene According to the π-Allyl-Insertion Mechanism. 3. Density Functional Study of the C−C Bond Formation Reaction in Cationic “Ligand-Free” (η3:η2-Heptadienyl)(η2-/η4-butadiene)nickel(II) Complexes [Ni(C7H11)(C4H6)]+

Organometallics ◽

10.1021/om990356n ◽

1999 ◽

Vol 18 (25) ◽

pp. 5204-5218 ◽

Cited By ~ 33

Author(s):

Sven Tobisch ◽

Rudolf Taube

Keyword(s):

Density Functional ◽

Bond Formation ◽

Functional Study ◽

Mechanistic Studies ◽

Formation Reaction ◽

Density Functional Study ◽

Ligand Free ◽

Insertion Mechanism

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Mechanistic Studies of the 1,4-Cis Polymerization of Butadiene According to the π-Allyl Insertion Mechanism. 1. Density Functional Study of the C−C Bond Formation Reaction in Cationic (η3-Allyl)(η2-/η4-butadiene)nickel(II) Complexes [Ni(C3H5)(C4H6)]+and [Ni(C3H5)(C4H6)(C2H4)]+

Organometallics ◽

10.1021/om960038d ◽

1996 ◽

Vol 15 (16) ◽

pp. 3563-3571 ◽

Cited By ~ 24

Author(s):

Sven Tobisch ◽

Horst Bögel ◽

Rudolf Taube

Keyword(s):

Density Functional ◽

Bond Formation ◽

Functional Study ◽

Mechanistic Studies ◽

Formation Reaction ◽

Density Functional Study ◽

Insertion Mechanism

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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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A density functional study on the insertion mechanism and chain termination in Kaminsky-type catalysts; comparison of frontside and backside attack

Journal of Organometallic Chemistry ◽

10.1016/0022-328x(95)00110-c ◽

1995 ◽

Vol 497 (1-2) ◽

pp. 91-104 ◽

Cited By ~ 45

Author(s):

John C.W. Lohrenz ◽

Tom K. Woo ◽

Liangyou Fan ◽

Tom Ziegler

Keyword(s):

Density Functional ◽

Chain Termination ◽

Functional Study ◽

Density Functional Study ◽

Insertion Mechanism

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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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Mechanistic Studies of the 1,4-Polymerization of Butadiene According to the π-Allyl-Insertion Mechanism. 2. Density Functional Study of the C−C Bond Formation Reaction in Cationic and Neutral (η3-Crotyl)(η2-/η4-butadiene)nickel(II) Complexes [Ni(C4H7)(C4H6)]+, [Ni(C4H7)(C4H6)L]+(L = C2H4, PH3), and [Ni(C4H7)(C4H6)X] (X-= I-)

Organometallics ◽

10.1021/om9705923 ◽

1998 ◽

Vol 17 (6) ◽

pp. 1177-1196 ◽

Cited By ~ 28

Author(s):

Sven Tobisch ◽

Horst Bögel ◽

Rudolf Taube

Keyword(s):

Density Functional ◽

Bond Formation ◽

Functional Study ◽

Mechanistic Studies ◽

Formation Reaction ◽

Density Functional Study ◽

Insertion Mechanism

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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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Ethylene-styrene copolymerization with constrained geometry catalysts: A density functional study

The Journal of Chemical Physics ◽

10.1063/1.1845393 ◽

2005 ◽

Vol 122 (7) ◽

pp. 074901 ◽

Cited By ~ 13

Author(s):

Javier Ramos ◽

Antonio Muñoz-Escalona ◽

Sonia Martínez ◽

Javier Martínez-Salazar ◽

Victor Cruz

Keyword(s):

Density Functional ◽

Functional Study ◽

Density Functional Study ◽

Constrained Geometry

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Density Functional Study of the Insertion Step in Olefin Polymerization by Metallocene and Constrained-Geometry Catalysts

Organometallics ◽

10.1021/om00014a012 ◽

1994 ◽

Vol 13 (2) ◽

pp. 432-433 ◽

Cited By ~ 61

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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A Density Functional Study of Ethylene Insertion into the M-CH3 Bond of the Constrained Geometry Catalysts [(SiH2-C5H4-NH)MCH3]+ (M = Ti, Zr, Hf) and (SiH2-C5H4-NH)TiCH3

Organometallics ◽

10.1021/om00004a064 ◽

1995 ◽

Vol 14 (4) ◽

pp. 2018-2026 ◽

Cited By ~ 61

Author(s):

Liangyou Fan ◽

Daryll Harrison ◽

Tom K. Woo ◽

Tom Ziegler

Keyword(s):

Density Functional ◽

Functional Study ◽

Density Functional Study ◽

Constrained Geometry

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