Benzene C−H Bond Activation in Carboxylic Acids Catalyzed by O-Donor Iridium(III) Complexes: An Experimental and Density Functional Study

Steven M. Bischof; Daniel H. Ess; Steven K. Meier; Jonas Oxgaard; Robert J. Nielsen; Gaurav Bhalla; William A. Goddard; Roy A. Periana

doi:10.1021/om900036j

Benzene C−H Bond Activation in Carboxylic Acids Catalyzed by O-Donor Iridium(III) Complexes: An Experimental and Density Functional Study

Organometallics ◽

10.1021/om900036j ◽

2010 ◽

Vol 29 (4) ◽

pp. 742-756 ◽

Cited By ~ 44

Author(s):

Steven M. Bischof ◽

Daniel H. Ess ◽

Steven K. Meier ◽

Jonas Oxgaard ◽

Robert J. Nielsen ◽

...

Keyword(s):

Carboxylic Acids ◽

Density Functional ◽

Bond Activation ◽

Functional Study ◽

Density Functional Study

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Density Functional Study of the Mechanism of C⋮C, O−H, and N−H Bond Activation at the PdX (X = Sn, Si, C) Bonds of the (PH3)2PdXH2Complexes

Organometallics ◽

10.1021/om001000a ◽

2001 ◽

Vol 20 (7) ◽

pp. 1462-1471 ◽

Cited By ~ 9

Author(s):

Toshiaki Matsubara

Keyword(s):

Density Functional ◽

Bond Activation ◽

Functional Study ◽

Density Functional Study

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A Comparison of C−F and C−H Bond Activation by Zerovalent Ni and Pt: A Density Functional Study

Journal of the American Chemical Society ◽

10.1021/ja0396908 ◽

2004 ◽

Vol 126 (16) ◽

pp. 5268-5276 ◽

Cited By ~ 126

Author(s):

Meike Reinhold ◽

John E. McGrady ◽

Robin N. Perutz

Keyword(s):

Density Functional ◽

Bond Activation ◽

Functional Study ◽

Density Functional Study

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A density functional study of oxorhenium(V) complexes incorporating quinoline or isoquinoline carboxylic acids: structural, spectroscopic, and electronic properties

Structural Chemistry ◽

10.1007/s11224-014-0438-y ◽

2014 ◽

Vol 25 (6) ◽

pp. 1607-1623 ◽

Cited By ~ 3

Author(s):

B. Machura ◽

M. Wolff

Keyword(s):

Electronic Properties ◽

Carboxylic Acids ◽

Density Functional ◽

Functional Study ◽

Density Functional Study

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An experimental and density functional study of the Sb–C bond activation and organo-Rh bond formation from the spontaneous decay of [RhCl3(SbPh3)3]

Polyhedron ◽

10.1016/j.poly.2009.07.062 ◽

2009 ◽

Vol 28 (17) ◽

pp. 3675-3684 ◽

Cited By ~ 4

Author(s):

Gabriella Tamasi ◽

Renzo Cini ◽

Djamaladdin G. Musaev ◽

Keiji Morokuma

Keyword(s):

Density Functional ◽

Bond Activation ◽

Bond Formation ◽

Spontaneous Decay ◽

Functional Study ◽

Density Functional Study

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Density Functional Study of Carbon−Carbon Bond Activation in Curved Polyaromatic Hydrocarbons by Transition-Metal Complexes

Organometallics ◽

10.1021/om011047b ◽

2002 ◽

Vol 21 (11) ◽

pp. 2219-2225 ◽

Cited By ~ 12

Author(s):

Francesca Nunzi ◽

Antonio Sgamellotti ◽

Nazzareno Re

Keyword(s):

Transition Metal ◽

Metal Complexes ◽

Transition Metal Complexes ◽

Density Functional ◽

Bond Activation ◽

Polyaromatic Hydrocarbons ◽

Functional Study ◽

Carbon Bond ◽

Density Functional Study ◽

Carbon Carbon Bond

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A Correlation between CH Bond Activation Barrier and Singlet-Tripet Energy Gap of Transition Metal Complex-Density Functional Study on CpML Insertion into CH4

Journal of the Chinese Chemical Society ◽

10.1002/jccs.199900056 ◽

1999 ◽

Vol 46 (3) ◽

pp. 403-407 ◽

Cited By ~ 2

Author(s):

Ming-Der Su ◽

San-Yan Chu

Keyword(s):

Transition Metal ◽

Metal Complex ◽

Density Functional ◽

Bond Activation ◽

Transition Metal Complex ◽

Energy Gap ◽

Activation Barrier ◽

Functional Study ◽

Density Functional Study ◽

Complex Density

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Density Functional Study of the σ and π Bond Activation at the PdX (X = Sn, Si, C) Bonds of the (H2PC2H4PH2)PdXH2Complexes. Is the Bond Cleavage Homolytic or Heterolytic?

Journal of the American Chemical Society ◽

10.1021/ja0113495 ◽

2002 ◽

Vol 124 (4) ◽

pp. 679-689 ◽

Cited By ~ 4

Author(s):

Toshiaki Matsubara ◽

Kazuyuki Hirao

Keyword(s):

Density Functional ◽

Bond Activation ◽

Bond Cleavage ◽

Functional Study ◽

Density Functional Study

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Density functional study for the C–F bond activation of the reaction of [Pt(PCy3)2] with C6F6

Computational and Theoretical Chemistry ◽

10.1016/j.comptc.2011.01.030 ◽

2011 ◽

Vol 965 (1) ◽

pp. 92-100 ◽

Cited By ~ 10

Author(s):

Erqiang Jiao ◽

Futing Xia ◽

Hua Zhu

Keyword(s):

Density Functional ◽

Bond Activation ◽

Functional Study ◽

Density Functional Study

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C−F Bond Activation by the 14-Electron M(X)(PH3)2(M = Rh, Ir; X = CH3, H, Cl) Complex. A Density Functional Study

Journal of the American Chemical Society ◽

10.1021/ja971269u ◽

1997 ◽

Vol 119 (42) ◽

pp. 10178-10185 ◽

Cited By ~ 30

Author(s):

Ming-Der Su ◽

San-Yan Chu

Keyword(s):

Density Functional ◽

Bond Activation ◽

Functional Study ◽

Density Functional Study

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Catalytic Triple Bond Activation and Vinyl−Vinyl Reductive Coupling by Pt(IV) Complexes. A Density Functional Study

Organometallics ◽

10.1021/om001073u ◽

2001 ◽

Vol 20 (8) ◽

pp. 1652-1667 ◽

Cited By ~ 15

Author(s):

Valentine P. Ananikov ◽

Djamaladdin G. Musaev ◽

Keiji Morokuma

Keyword(s):

Triple Bond ◽

Density Functional ◽

Bond Activation ◽

Functional Study ◽

Reductive Coupling ◽

Density Functional Study

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