Possible Thermal Decomposition Routes in [MeB(C6F5)3]-[L2TiMe+] as Deactivation Pathways in Olefin Polymerization Catalysis:  A Combined Density Functional Theory and Molecular Mechanics Investigation

Tebikie Wondimagegn; Zhitao Xu; Kumar Vanka; Tom Ziegler

doi:10.1021/om049157g

Possible Thermal Decomposition Routes in [MeB(C6F5)3]-[L2TiMe+] as Deactivation Pathways in Olefin Polymerization Catalysis: A Combined Density Functional Theory and Molecular Mechanics Investigation

Organometallics ◽

10.1021/om049157g ◽

2005 ◽

Vol 24 (9) ◽

pp. 2076-2085 ◽

Cited By ~ 18

Author(s):

Tebikie Wondimagegn ◽

Zhitao Xu ◽

Kumar Vanka ◽

Tom Ziegler

Keyword(s):

Density Functional Theory ◽

Thermal Decomposition ◽

Molecular Mechanics ◽

Density Functional ◽

Olefin Polymerization ◽

Functional Theory ◽

Polymerization Catalysis

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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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Computer Design of Living Olefin Polymerization Catalysts: A Combined Density Functional Theory and Molecular Mechanics Study

Organometallics ◽

10.1021/om9803164 ◽

1998 ◽

Vol 17 (15) ◽

pp. 3240-3253 ◽

Cited By ~ 37

Author(s):

Liqun Deng ◽

Tom Ziegler ◽

Tom K. Woo ◽

Peter Margl ◽

Liangyou Fan

Keyword(s):

Density Functional Theory ◽

Molecular Mechanics ◽

Density Functional ◽

Olefin Polymerization ◽

Computer Design ◽

Polymerization Catalysts ◽

Functional Theory

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The Role of Bulky Substituents in Brookhart-Type Ni(II) Diimine Catalyzed Olefin Polymerization: A Combined Density Functional Theory and Molecular Mechanics Study

Journal of the American Chemical Society ◽

10.1021/ja970226a ◽

1997 ◽

Vol 119 (26) ◽

pp. 6177-6186 ◽

Cited By ~ 193

Author(s):

Liqun Deng ◽

Tom K. Woo ◽

Luigi Cavallo ◽

Peter M. Margl ◽

Tom Ziegler

Keyword(s):

Density Functional Theory ◽

Molecular Mechanics ◽

Density Functional ◽

Olefin Polymerization ◽

Functional Theory

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Density Functional Theory Study on β-Hydride Elimination as Thermal Decomposition Process of Diethylzinc

Japanese Journal of Applied Physics ◽

10.1143/jjap.47.1098 ◽

2008 ◽

Vol 47 (2) ◽

pp. 1098-1100 ◽

Cited By ~ 6

Author(s):

Keigou Maejima ◽

Hiroshi Kawabata ◽

Shizuo Fujita

Keyword(s):

Density Functional Theory ◽

Thermal Decomposition ◽

Density Functional ◽

Decomposition Process ◽

Density Functional Theory Study ◽

Thermal Decomposition Process ◽

Functional Theory ◽

Hydride Elimination

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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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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 density functional theory mechanistic study of thermal decomposition reactions of nitroethyl carboxylates: undermine of “pericyclic” insight

Heteroatom Chemistry ◽

10.1002/hc.21326 ◽

2016 ◽

Vol 27 (5) ◽

pp. 279-289 ◽

Cited By ~ 10

Author(s):

Agnieszka B. Kącka ◽

Radomir A. Jasiński

Keyword(s):

Density Functional Theory ◽

Thermal Decomposition ◽

Density Functional ◽

Mechanistic Study ◽

Functional Theory ◽

Decomposition Reactions

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Thermal decomposition mechanism of some hydrocarbons by ReaxFF-based molecular dynamics and density functional theory study

Fuel ◽

10.1016/j.fuel.2020.117885 ◽

2020 ◽

Vol 275 ◽

pp. 117885 ◽

Cited By ~ 1

Author(s):

Liyong Xin ◽

Chao Liu ◽

Yang Liu ◽

Erguang Huo ◽

Qibin Li ◽

...

Keyword(s):

Molecular Dynamics ◽

Density Functional Theory ◽

Thermal Decomposition ◽

Density Functional ◽

Decomposition Mechanism ◽

Thermal Decomposition Mechanism ◽

Density Functional Theory Study ◽

Functional Theory

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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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