title: Does the metal protect the ancillary ligands? C-H strengthening and deactivation in amines and phosphines upon metal-binding.
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).
authors.affiliation: Centre of Excellence for Theoretical and Computational Chemistry (CTCC), Dept. of Chemistry, University of Oslo, Oslo, 0315 Norway. david.balcells@kjemi.uio.no.
authors.forename: Ainara
authors.initials: A
authors.lastname: Nova
authors.forename: David
authors.initials: D
authors.lastname: Balcells