Role of Polar and Enthalpic Effects in the Addition of Methyl Radical to Substituted Alkenes:  A Density Functional Study Including Solvent Effects

Roger Arnaud; Nicolas Bugaud; Valentina Vetere; Vincenzo Barone

doi:10.1021/ja973896p

Role of Polar and Enthalpic Effects in the Addition of Methyl Radical to Substituted Alkenes: A Density Functional Study Including Solvent Effects

Journal of the American Chemical Society ◽

10.1021/ja973896p ◽

1998 ◽

Vol 120 (23) ◽

pp. 5733-5740 ◽

Cited By ~ 22

Author(s):

Roger Arnaud ◽

Nicolas Bugaud ◽

Valentina Vetere ◽

Vincenzo Barone

Keyword(s):

Solvent Effects ◽

Density Functional ◽

Functional Study ◽

Methyl Radical ◽

Density Functional Study

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Density functional study of surface forces in athermal polymer solutions with additive hard sphere interactions: Solvent effects, capillary condensation, and capillary-induced surface transitions

The Journal of Chemical Physics ◽

10.1063/1.1486445 ◽

2002 ◽

Vol 117 (4) ◽

pp. 1915-1926 ◽

Cited By ~ 31

Author(s):

Jan Forsman ◽

Clifford E. Woodward ◽

Ben C. Freasier

Keyword(s):

Solvent Effects ◽

Hard Sphere ◽

Density Functional ◽

Polymer Solutions ◽

Capillary Condensation ◽

Surface Forces ◽

Functional Study ◽

Density Functional Study

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Density functional study on the role of electronic factors in variation of polymerization activity for Ziegler–Natta catalyst

Journal of Molecular Structure THEOCHEM ◽

10.1016/j.theochem.2003.11.042 ◽

2004 ◽

Vol 673 (1-3) ◽

pp. 65-77 ◽

Cited By ~ 7

Author(s):

Sami Mukhopadhyay ◽

Sudhir A. Kulkarni ◽

Sumit Bhaduri

Keyword(s):

Density Functional ◽

Functional Study ◽

Density Functional Study ◽

Natta Catalyst ◽

Ziegler Natta Catalyst

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Allylic Alcohol Epoxidation by Methyltrioxorhenium: A Density Functional Study on the Mechanism and the Role of Hydrogen Bonding

Journal of the American Chemical Society ◽

10.1021/ja003868y ◽

2001 ◽

Vol 123 (10) ◽

pp. 2365-2376 ◽

Cited By ~ 29

Author(s):

Cristiana Di Valentin ◽

Remo Gandolfi ◽

Philip Gisdakis ◽

Notker Rösch

Keyword(s):

Hydrogen Bonding ◽

Density Functional ◽

Allylic Alcohol ◽

Functional Study ◽

Density Functional Study

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The role of glutathione in cadmium ion detoxification: Coordination modes and binding properties – A density functional study

Journal of Inorganic Biochemistry ◽

10.1016/j.jinorgbio.2008.09.002 ◽

2009 ◽

Vol 103 (1) ◽

pp. 50-57 ◽

Cited By ~ 32

Author(s):

M BELCASTRO ◽

T MARINO ◽

N RUSSO ◽

M TOSCANO

Keyword(s):

Density Functional ◽

Functional Study ◽

Cadmium Ion ◽

Binding Properties ◽

Density Functional Study ◽

Coordination Modes

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Role of Solvation in the Reduction of the Uranyl Dication by Water: A Density Functional Study

Inorganic Chemistry ◽

10.1021/ic035450h ◽

2004 ◽

Vol 43 (13) ◽

pp. 4080-4090 ◽

Cited By ~ 41

Author(s):

Lyudmila V. Moskaleva ◽

Sven Krüger ◽

Andreas Spörl ◽

Notker Rösch

Keyword(s):

Density Functional ◽

Functional Study ◽

Density Functional Study

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Role of Ligand Bending in the Photodissociation of O2vs CO-heme: A Time-Dependent Density Functional Study

Journal of the American Chemical Society ◽

10.1021/ja037373v ◽

2003 ◽

Vol 125 (51) ◽

pp. 15710-15711 ◽

Cited By ~ 26

Author(s):

Filippo De Angelis ◽

Roberto Car ◽

Thomas G. Spiro

Keyword(s):

Density Functional ◽

Time Dependent ◽

Functional Study ◽

Density Functional Study ◽

Dependent Density

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Role of Coverage and Surface Oxidation Degree in the Adsorption of Acetone on TiO2 (110). A Density Functional Study

The Journal of Physical Chemistry C ◽

10.1021/jp906643h ◽

2009 ◽

Vol 113 (46) ◽

pp. 19973-19980 ◽

Cited By ~ 17

Author(s):

Antonio M. Márquez ◽

José J. Plata ◽

Javier Fdez. Sanz

Keyword(s):

Density Functional ◽

Surface Oxidation ◽

Functional Study ◽

Oxidation Degree ◽

Density Functional Study

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The influence of the counterion B(C6F5)3CH3– and solvent effects on the propagation and termination steps of ethylene polymerization catalyzed by Cp2ZrR+ (R=Me,Pr). A density functional study

Comptes Rendus Chimie ◽

10.1016/j.crci.2004.10.036 ◽

2005 ◽

Vol 8 (9-10) ◽

pp. 1552-1565 ◽

Cited By ~ 12

Author(s):

Tom Ziegler ◽

Kumar Vanka ◽

Zhitao Xu

Keyword(s):

Solvent Effects ◽

Ethylene Polymerization ◽

Density Functional ◽

Functional Study ◽

Density Functional Study

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A density functional study of chiral phosphoric acid-catalyzed direct arylation of trifluoromethyl ketone and diarylation of methyl ketone: reaction mechanism and the important role of the CF3 group

Organic & Biomolecular Chemistry ◽

10.1039/c3ob42157k ◽

2014 ◽

Vol 12 (12) ◽

pp. 1908 ◽

Cited By ~ 22

Author(s):

Aiping Fu ◽

Wei Meng ◽

Hongliang Li ◽

Jing Nie ◽

Jun-An Ma

Keyword(s):

Reaction Mechanism ◽

Phosphoric Acid ◽

Density Functional ◽

Methyl Ketone ◽

Functional Study ◽

Direct Arylation ◽

Density Functional Study ◽

Chiral Phosphoric Acid ◽

Acid Catalyzed

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Role of titanium oxidation states in polymerization activity of Ziegler–Natta catalyst: A density functional study

Journal of Organometallic Chemistry ◽

10.1016/j.jorganchem.2006.02.019 ◽

2006 ◽

Vol 691 (12) ◽

pp. 2810-2820 ◽

Cited By ~ 9

Author(s):

Sumit Bhaduri ◽

Sami Mukhopadhyay ◽

Sudhir A. Kulkarni

Keyword(s):

Density Functional ◽

Oxidation States ◽

Functional Study ◽

Density Functional Study ◽

Titanium Oxidation ◽

Natta Catalyst ◽

Ziegler Natta Catalyst

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