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Royal Society of Chemistry, Chemical Communications, 5(50), p. 614-616

DOI: 10.1039/c3cc47686c

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Does the metal protect the ancillary ligands? C-H strengthening and deactivation in amines and phosphines upon metal-binding

Journal article published in 2013 by Ainara Nova ORCID, David Balcells
This paper is made freely available by the publisher.
This paper is made freely available by the publisher.

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Abstract

DFT and CCSD(T) calculations show that the weakest C-H bonds of N- and P-donor ligands are strengthened and deactivated upon metal-binding. The increase in C-H BDE and ΔG(‡) for H abstraction ranges from ca. 1 to 15 kcal mol(-1).