Spectroscopic and Computational Studies of Cobalamin Species with Variable Lower Axial Ligation: Implications for the Mechanism of Co–C Bond Activation by Class I Cobalamin-Dependent Isomerases

2015 ◽  
Vol 54 (8) ◽  
pp. 3736-3747 ◽  
Author(s):  
Karen S. Conrad ◽  
Christopher D. Jordan ◽  
Kenneth L. Brown ◽  
Thomas C. Brunold
Keyword(s):  
Bond Activation ◽  
Class I ◽  
Computational Studies ◽  
Axial Ligation

Computational studies on Ni-catalyzed amide C–N bond activation

2019 ◽  
Vol 55 (76) ◽  
pp. 11330-11341 ◽  
Author(s):  
Hongliang Wang ◽  
Shuo-Qing Zhang ◽  
Xin Hong
Keyword(s):  
Bond Activation ◽  
Bond Cleavage ◽  
Mechanistic Models ◽  
Computational Studies

This review summarizes the mechanistic models of Ni-catalyzed amide C–N bond cleavage and discusses their applications in related transformations.

scholarly journals Dehydrocoupling of phosphine–boranes using the [RhCp*Me(PMe3)(CH2Cl2)][BArF4] precatalyst: stoichiometric and catalytic studies

2016 ◽  
Vol 7 (3) ◽  
pp. 2414-2426 ◽  
Author(s):  
Thomas N. Hooper ◽  
Andrew S. Weller ◽  
Nicholas A. Beattie ◽  
Stuart A. Macgregor
Keyword(s):  
Bond Activation ◽  
Computational Studies ◽  
Secondary Phosphine

Detailed experimental and computational studies are reported on the fundamental B–H and P–H bond activation steps involved in the dehydrocoupling/dehydropolymerization of primary and secondary phosphine–boranes, H3B·PPhR′H (R = Ph, H), using the [RhCp*(PMe3)Me(ClCH2Cl)][BArF4] catalyst.

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

scholarly journals Imido Cobalt Complexes with Imidyl Character

2021 ◽  
Author(s):  
alexander Reckziegel ◽  
Manjinder Kour ◽  
Beatrice Battistella ◽  
Stefan Mebs ◽  
Katrin Beuthert ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Spin Density ◽  
High Spin ◽  
Bond Activation ◽  
High Spin State ◽  
Cobalt Complexes ◽  
Spectroscopic Methods ◽  
Computational Studies ◽  
Ancillary Ligand ◽  
Unpaired Spin

We report on the synthesis of a variety of trigonal imido cobalt complexes [Co(NAryl)L<sub>2</sub>)<sup>–</sup>, (L = N(Dipp)SiMe<sub>3</sub>), Dipp = 2,6-diisopropylphenyl) bearing very long Co–NAryl bonds of around 1.75 Å. The electronic structure was interrogated using a variety of physical and spectroscopic methods indicating the first authenticated examples of cobalt bound imidyl species. Computational studies corroborate these findings and reveal that the high-spin state of these complexes gives rise to unpaired spin-density on the imide nitrogen and leads to its imidyl character. Obtained complexes are capable of intermolecular H atom abstraction from C–H bonds that yields the corresponding cobalt amides. Exchange of the Dipp-substituent on the imide by the smaller mesityl function (2,4,6-trimethylphenyl) effectuates the unexpected Me<sub>3</sub>Si shift from the ancillary ligand set to the imide nitrogen, followed by intramolecular C–H bond activation.<br>

Rhodium(I) Silyl Complexes for C–F Bond Activation Reactions of Aromatic Compounds: Experimental and Computational Studies

2013 ◽  
Vol 32 (14) ◽  
pp. 3795-3807 ◽  
Author(s):  
Anna Lena Raza ◽  
Julien A. Panetier ◽  
Michael Teltewskoi ◽  
Stuart A. Macgregor ◽  
Thomas Braun
Keyword(s):  
Aromatic Compounds ◽  
Bond Activation ◽  
Computational Studies ◽  
Silyl Complexes

scholarly journals Imido Cobalt Complexes with Imidyl Character

2021 ◽  
Author(s):  
alexander Reckziegel ◽  
Manjinder Kour ◽  
Beatrice Battistella ◽  
Stefan Mebs ◽  
Katrin Beuthert ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Spin Density ◽  
High Spin ◽  
Bond Activation ◽  
High Spin State ◽  
Cobalt Complexes ◽  
Spectroscopic Methods ◽  
Computational Studies ◽  
Ancillary Ligand ◽  
Unpaired Spin

We report on the synthesis of a variety of trigonal imido cobalt complexes [Co(NAryl)L<sub>2</sub>)<sup>–</sup>, (L = N(Dipp)SiMe<sub>3</sub>), Dipp = 2,6-diisopropylphenyl) bearing very long Co–NAryl bonds of around 1.75 Å. The electronic structure was interrogated using a variety of physical and spectroscopic methods indicating the first authenticated examples of cobalt bound imidyl species. Computational studies corroborate these findings and reveal that the high-spin state of these complexes gives rise to unpaired spin-density on the imide nitrogen and leads to its imidyl character. Obtained complexes are capable of intermolecular H atom abstraction from C–H bonds that yields the corresponding cobalt amides. Exchange of the Dipp-substituent on the imide by the smaller mesityl function (2,4,6-trimethylphenyl) effectuates the unexpected Me<sub>3</sub>Si shift from the ancillary ligand set to the imide nitrogen, followed by intramolecular C–H bond activation.<br>

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