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. © 2013 The Royal Society of Chemistry.