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

Liqun Deng; Tom K. Woo; Luigi Cavallo; Peter M. Margl; Tom Ziegler

doi:10.1021/ja970226a

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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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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Critical Role of Anisotropy for the Dimerization Energies of Two Protein−Protein Recognition Motifs:cis-N-Methylacetamide versus a β-Sheet Conformer of Alanine Dipeptide. A Joint ab Initio, Density Functional Theory, and Molecular Mechanics Investigation

Journal of the American Chemical Society ◽

10.1021/ja9742489 ◽

1999 ◽

Vol 121 (34) ◽

pp. 7885-7894 ◽

Cited By ~ 25

Author(s):

Nohad Gresh ◽

Hong Guo ◽

Dennis R. Salahub ◽

Bernard P. Roques ◽

Sherif A. Kafafi

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Molecular Mechanics ◽

Density Functional ◽

Critical Role ◽

Protein Recognition ◽

Functional Theory ◽

Alanine Dipeptide ◽

Β Sheet

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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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Density Functional Theory (B3LYP) Study of Substituent Effects on O–H Bond Dissociation Enthalpies of trans-Resveratrol Derivatives and the Role of Intramolecular Hydrogen Bonds

The Journal of Organic Chemistry ◽

10.1021/jo301612a ◽

2012 ◽

Vol 77 (22) ◽

pp. 10093-10104 ◽

Cited By ~ 15

Author(s):

Elyas Nazarparvar ◽

Mansour Zahedi ◽

Erik Klein

Keyword(s):

Density Functional Theory ◽

Hydrogen Bonds ◽

Density Functional ◽

Substituent Effects ◽

Functional Theory ◽

Intramolecular Hydrogen Bonds ◽

Bond Dissociation ◽

Resveratrol Derivatives ◽

Intramolecular Hydrogen

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γ-Valerolactone-Introduced Controlled-Isomerization of Glucose for Lactic Acid Production over Sn-Beta Catalyst

Green Chemistry ◽

10.1039/d1gc00378j ◽

2021 ◽

Author(s):

Xinpeng Zhao ◽

Zhimin Zhou ◽

hu luo ◽

Yanfei Zhang ◽

Wang Liu ◽

...

Keyword(s):

Density Functional Theory ◽

Lactic Acid ◽

Dft Calculations ◽

Acid Production ◽

Density Functional ◽

Lactic Acid Production ◽

Hydrothermal Conversion ◽

Functional Theory ◽

Environment Friendly

Combined experiments and density functional theory (DFT) calculations provided insights into the role of the environment-friendly γ-valerolactone (GVL) as a solvent in the hydrothermal conversion of glucose into lactic acid...

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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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On the role of steric and exchange–correlation effects in halogenated complexes

New Journal of Chemistry ◽

10.1039/d1nj02581c ◽

2021 ◽

Author(s):

Mojtaba Alipour ◽

Parisa Fallahzadeh

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Energy Partitioning ◽

Correlation Effects ◽

Functional Theory ◽

Exchange Correlation

Density functional theory formalisms of energy partitioning schemes are utilized to find out what energetic components govern interactions in halogenated complexes.

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