Zenfolio | D. Balcells Research :: Computational Chemistry | C-H strengthening and deactivation study published in ChemComm

C-H strengthening and deactivation study published in ChemComm

November 05, 2013  •  Leave a Comment

The computational study on the properties of the C-H bonds in the ligand-backbone of transition metal catalysts has been published in ChemComm with the title Does the Metal Protect the Ancillary Ligands? C-H Strengthening and Deactivation in Amines and Phosphines upon Metal-Binding. In this study co-authored with Ainara Nova, we showed that the C-H bonds in beta position undergo significant strengthening and deactivation upon metal-binding, due to the coordination of the N and P lone pairs. The bond dissociation energies and the energy barriers for H abstraction increase by 1-15 kcal/mol. This effect should have a positive impact in the robustness of these molecular species when they are used as catalysts under harsh conditions, which, in addition to promote a target reaction, may also promote undesired degradative transformations.


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