Synthesis, Reactivity, and DFT Studies of Tantalum Complexes Incorporating Diamido-N-heterocyclic Carbene Ligands. Facile Endocyclic C−H Bond Activation

2006 ◽  
Vol 128 (38) ◽  
pp. 12531-12543 ◽  
Author(s):  
Liam P. Spencer ◽  
Chad Beddie ◽  
Michael B. Hall ◽  
Michael D. Fryzuk
Keyword(s):  
Bond Activation ◽  
Dft Studies ◽  
Carbene Ligands

Insights into hydrogen bond donor promoted fixation of carbon dioxide with epoxides catalyzed by ionic liquids

2015 ◽  
Vol 17 (8) ◽  
pp. 5959-5965 ◽  
Author(s):  
Mengshuai Liu ◽  
Kunqi Gao ◽  
Lin Liang ◽  
Fangxiao Wang ◽  
Lei Shi ◽  
...  
Keyword(s):  
Carbon Dioxide ◽  
Hydrogen Bond ◽  
Ionic Liquids ◽  
Bond Activation ◽  
Cycloaddition Reaction ◽  
Dft Studies ◽  
Hydrogen Bond Donor ◽  
Fixation Of Carbon Dioxide

Experimental and DFT studies demonstrated that additional EG could cooperate with ILs to facilitate the cycloaddition reactionviahydrogen bond activation.

Computational Studies of Intramolecular Carbon−Heteroatom Bond Activation of N-Aryl Heterocyclic Carbene Ligands

2008 ◽  
Vol 27 (5) ◽  
pp. 938-944 ◽  
Author(s):  
Richard A. Diggle ◽  
Andrew A. Kennedy ◽  
Stuart A. Macgregor ◽  
Michael K. Whittlesey
Keyword(s):  
Bond Activation ◽  
Computational Studies ◽  
Carbene Ligands

Novel Intramolecular CAryl–S Bond Activation by an Electron Rich, Ring-Expanded-NHC-Rh centre: A Combined Experimental and DFT Study

2011 ◽  
Vol 64 (8) ◽  
pp. 1141 ◽  
Author(s):  
Abeer Binobaid ◽  
Kingsley J. Cavell ◽  
Mikhail S. Nechaev ◽  
Benson M. Kariuki
Keyword(s):  
Bond Activation ◽  
Reaction Pathway ◽  
Heterocyclic Carbenes ◽  
Dft Study ◽  
Dft Studies ◽  
X Ray ◽  
Carbene Complex ◽  
Donor Capacity ◽  
Insight Into ◽  
Sulfur Bond

The reaction of (o-MeSPh)-N-functionalized tetrahydropyrimidinium salts with KN(SiMe3)2 and [Rh(COD)Cl]2 in THF leads to the formation of a novel dimeric RhIII bis-carbene complex. The reaction involves the unexpected cleavage/oxidative addition of the aryl-sulfur bond to give dimeric metallated RhIII with bridging MeS< moieties. This unusual reaction is probably a consequence of the sterically imposing structure and strong donor capacity of ring-expanded N-heterocyclic carbenes (RE-NHCs). An X-ray structure of the [(Ph,DIPP-NHC)Rh(Cl)(SMe)2] product complex has been obtained, and DFT studies were undertaken to gain an insight into the reaction pathway.

scholarly journals Smooth C(alkyl)–H bond activation in rhodium complexes comprising abnormal carbene ligands

2011 ◽  
Vol 40 (38) ◽  
pp. 9911 ◽  
Author(s):  
Anneke Krüger ◽  
L. Jonas L. Häller ◽  
Helge Müller-Bunz ◽  
Olha Serada ◽  
Antonia Neels ◽  
...  
Keyword(s):  
Bond Activation ◽  
Rhodium Complexes ◽  
Carbene Ligands

Dinuclear gold(I) and gold(III) complexes involving di(N-heterocyclic carbene) ligands – Synthesis, characterization and DFT studies

2013 ◽  
Vol 745-746 ◽  
pp. 242-250 ◽  
Author(s):  
Catherine Hemmert ◽  
Romuald Poteau ◽  
Manon Laurent ◽  
Heinz Gornitzka
Keyword(s):  
Dft Studies ◽  
Carbene Ligands

scholarly journals Abnormal N-heterocyclic Carbenes: More than Just Exceptionally Strong Donor Ligands

2011 ◽  
Vol 64 (8) ◽  
pp. 1113 ◽  
Author(s):  
Anneke Krüger ◽  
Martin Albrecht
Keyword(s):  
Water Oxidation ◽  
Bond Activation ◽  
Heterocyclic Carbenes ◽  
Oxidation Catalysis ◽  
Donor Ligands ◽  
Free Alcohol ◽  
Carbene Ligands ◽  
Transfer Processes ◽  
Oxidative Transformations ◽  
Electron Transfer Processes

Complexes comprising a so-called abnormal carbene ligand, which displays pronounced mesoionic character, have recently been shown to be competent catalyst precursors for bond activation processes and oxidative transformations, including base-free alcohol oxidation and water oxidation. In this highlight we propose that these abnormal carbene ligands are not just useful spectator ligands but also actively participate in the bond activation step. This mode of action is partially based on the exceptionally strong donor properties of the ligand and, specifically, on the mesoionic character of these abnormal carbenes. The mesoionic properties provide a reservoir for charges and holes and thus induce efficient ligand-metal cooperativity, which is beneficial in particular for oxidation catalysis that involves concerted proton and electron transfer processes.

scholarly journals Metal control of selectivity in acetate-assisted C–H bond activation: an experimental and computational study of heterocyclic, vinylic and phenylic C(sp2)–H bonds at Ir and Rh

2014 ◽  
Vol 5 (6) ◽  
pp. 2340-2346 ◽  
Author(s):  
Kevin J. T. Carr ◽  
David L. Davies ◽  
Stuart A. Macgregor ◽  
Kuldip Singh ◽  
Barbara Villa-Marcos
Keyword(s):  
Bond Activation ◽  
Computational Study ◽  
Metal Catalyst ◽  
Kinetic Control ◽  
Dft Studies ◽  
Thermodynamic Control

Experimental and DFT studies show the selectivity of C–H bond activation at [MCl2Cp*]2 (M = Ir, Rh) species can be controlled by the choice of metal catalyst, reflecting kinetic control at M = Ir and thermodynamic control at M = Rh.

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