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

Liangyou Fan; Daryll Harrison; Tom K. Woo; Tom Ziegler

doi:10.1021/om00004a064

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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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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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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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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Density Functional Study of Ethylene−Norbornene Copolymerization via Metallocene and Constrained-Geometry Catalysts

Organometallics ◽

10.1021/om034136s ◽

2004 ◽

Vol 23 (13) ◽

pp. 3319-3326 ◽

Cited By ~ 10

Author(s):

Eung-Gun Kim ◽

Michael L. Klein

Keyword(s):

Density Functional ◽

Functional Study ◽

Density Functional Study ◽

Constrained Geometry

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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

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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

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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

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