C-H strengthening and deactivation study published in ChemComm
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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Recent PostsAppointed Permanent Researcher at the Hylleraas Centre for Quantum Molecular Sciences ! New Center of Excellence ! The Hylleraas Center for Quantum Molecular Sciences Visiting Scholarship with the Tilley group at UC Berkeley Open-Access Gold(III) at Dalton Transactions Watch us on YouTube! Development of new hydroamination catalysts published in ACS Catalysis Keynote speaker at the Girona Seminar Review on Catalytic Water Oxidation Published in Adv. Organomet. Chem. Ainara Nova is awarded with a FRIPRO Young Talent grant Laia Vilella gained her PhD degree!