Mechanistic Aspects of Ethylene Polymerization by Iron(II)−Bisimine Pyridine Catalysts: A Combined Density Functional Theory and Molecular Mechanics Study

Liqun Deng; Peter Margl; Tom Ziegler

doi:10.1021/ja984385l

Mechanistic Aspects of Ethylene Polymerization by Iron(II)−Bisimine Pyridine Catalysts: A Combined Density Functional Theory and Molecular Mechanics Study

Journal of the American Chemical Society ◽

10.1021/ja984385l ◽

1999 ◽

Vol 121 (27) ◽

pp. 6479-6487 ◽

Cited By ~ 94

Author(s):

Liqun Deng ◽

Peter Margl ◽

Tom Ziegler

Keyword(s):

Density Functional Theory ◽

Molecular Mechanics ◽

Ethylene Polymerization ◽

Density Functional ◽

Functional Theory

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A combined density functional theory and molecular mechanics(QM/MM) study of single site ethylene polymerization catalyzed by[Cp{NC(tBu)2}TiR+] in the presence of the counterion, CH3B(C6F5)3−

Macromolecular Symposia ◽

10.1002/masy.200450925 ◽

2004 ◽

Vol 213 (1) ◽

pp. 275-286 ◽

Cited By ~ 4

Author(s):

Kumar Vanka ◽

Zhitao Xu ◽

Tom Ziegler

Keyword(s):

Density Functional Theory ◽

Molecular Mechanics ◽

Ethylene Polymerization ◽

Density Functional ◽

Single Site ◽

Functional Theory

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A Combined Density Functional Theory and Molecular Mechanics (QM/MM) Study of Single-Site Ethylene Polymerization Catalyzed by [(C6H5NCH)C4H3N]2-RM+{M = Ti, Zr} in the Presence of the Counterion CH3B(C6F5)3-

Organometallics ◽

10.1021/om034349h ◽

2004 ◽

Vol 23 (12) ◽

pp. 2900-2910 ◽

Cited By ~ 17

Author(s):

Kumar Vanka ◽

Zhitao Xu ◽

Tom Ziegler

Keyword(s):

Density Functional Theory ◽

Molecular Mechanics ◽

Ethylene Polymerization ◽

Density Functional ◽

Single Site ◽

Functional Theory

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Combined Density Functional Theory and Molecular Mechanics (QM/MM) Study of Single-Site Ethylene Polymerization and Chain Termination for the Catalysts [(C6R5NCH)C4H3N]2PrTi+(R = F, H) and [bis(η5-1-indenyl)dimethylsilane]PrZr+in the Presence of the Counterion CH3B(C6F5)3-

Organometallics ◽

10.1021/om0492808 ◽

2005 ◽

Vol 24 (3) ◽

pp. 419-430 ◽

Cited By ~ 13

Author(s):

Kumar Vanka ◽

Zhitao Xu ◽

Tom Ziegler

Keyword(s):

Density Functional Theory ◽

Molecular Mechanics ◽

Ethylene Polymerization ◽

Density Functional ◽

Chain Termination ◽

Single Site ◽

Functional Theory

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The influence of electronic and steric factors on chain branching in ethylene polymerization by Brookhart-type Ni(II) diimine catalysts: a combined density functional theory and molecular mechanics study

Journal of Organometallic Chemistry ◽

10.1016/s0022-328x(99)00449-0 ◽

1999 ◽

Vol 591 (1-2) ◽

pp. 204-213 ◽

Cited By ~ 35

Author(s):

Tom K Woo ◽

Tom Ziegler

Keyword(s):

Density Functional Theory ◽

Molecular Mechanics ◽

Ethylene Polymerization ◽

Density Functional ◽

Chain Branching ◽

Functional Theory ◽

Steric Factors

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Comparison of Molecular Mechanics, Semi-Empirical Quantum Mechanical, and Density Functional Theory Methods for Scoring Protein–Ligand Interactions

The Journal of Physical Chemistry B ◽

10.1021/jp402719k ◽

2013 ◽

Vol 117 (27) ◽

pp. 8075-8084 ◽

Cited By ~ 41

Author(s):

Nusret Duygu Yilmazer ◽

Martin Korth

Keyword(s):

Density Functional Theory ◽

Molecular Mechanics ◽

Density Functional ◽

Quantum Mechanical ◽

Functional Theory ◽

Protein Ligand Interactions ◽

Ligand Interactions ◽

Semi Empirical

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Modeling the Adsorption of Small Molecules at Coordinatively Unsaturated Metal Sites: Density Functional Theory and Molecular Mechanics Approaches

Metal-Organic Frameworks ◽

10.1201/b18039-4 ◽

2015 ◽

pp. 113-174

Author(s):

Michael Fischer ◽

Michael Fröba

Keyword(s):

Density Functional Theory ◽

Small Molecules ◽

Molecular Mechanics ◽

Density Functional ◽

Functional Theory ◽

Unsaturated Metal Sites

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A combined density functional theory/molecular mechanics formalism and its application to small water clusters

Journal of Molecular Structure ◽

10.1016/s0022-2860(96)09453-7 ◽

1997 ◽

Vol 412 (1-2) ◽

pp. 121-133 ◽

Cited By ~ 17

Author(s):

X.P Long ◽

J.B Nicholas ◽

M.F Guest ◽

R.L Ornstein

Keyword(s):

Density Functional Theory ◽

Molecular Mechanics ◽

Density Functional ◽

Water Clusters ◽

Functional Theory ◽

Small Water

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Characterization of Nucleation Sites in Nitrogen Doped Czochralski Silicon by Density Functional Theory and Molecular Mechanics

Solid State Phenomena ◽

10.4028/www.scientific.net/ssp.95-96.99 ◽

2003 ◽

Vol 95-96 ◽

pp. 99-104 ◽

Cited By ~ 6

Author(s):

F. Sahtout Karoui ◽

A. Karoui ◽

George A. Rozgonyi ◽

M. Hourai ◽

Koji Sueoka

Keyword(s):

Density Functional Theory ◽

Molecular Mechanics ◽

Density Functional ◽

Functional Theory ◽

Nitrogen Doped ◽

Czochralski Silicon ◽

Nucleation Sites

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C6F5-Group Transfer from [MeB(C6F5)3]-to the Metal Center of L2MMe+(M = Ti, Zr) as a Deactivation Pathway in Olefin Polymerization Catalysis: A Combined Density Functional Theory and Molecular Mechanics Investigation

Organometallics ◽

10.1021/om0497792 ◽

2004 ◽

Vol 23 (16) ◽

pp. 3847-3852 ◽

Cited By ~ 26

Author(s):

Tebikie Wondimagegn ◽

Zhitao Xu ◽

Kumar Vanka ◽

Tom Ziegler

Keyword(s):

Density Functional Theory ◽

Molecular Mechanics ◽

Density Functional ◽

Olefin Polymerization ◽

Metal Center ◽

Functional Theory ◽

Group Transfer ◽

Polymerization Catalysis

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Cobalt(II) Imino Pyridine Assisted Ethylene Polymerization: A Quantum-Mechanical/Molecular-Mechanical Density Functional Theory Investigation

Organometallics ◽

10.1021/om990392m ◽

1999 ◽

Vol 18 (26) ◽

pp. 5701-5708 ◽

Cited By ~ 41

Author(s):

Peter Margl ◽

Liqun Deng ◽

Tom Ziegler

Keyword(s):

Density Functional Theory ◽

Ethylene Polymerization ◽

Density Functional ◽

Quantum Mechanical ◽

Functional Theory

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