Abstract
A recent analysis of the bonding in transition metal (TM) complexes with cyclic aminoalkyl carbene (cAAC) ligands, TM(cAAC)2 (TM = Cu, Ag, and Au), purports to show that metal–ligand bonding involves the TM in the excited 2P state and that TM(pπ) → (cAAC)2 backdonation is not properly recognized in NBO analysis because of biases against participation of np functions in transition metal bonding. The questions of TM np orbital involvement in bonding and the possible biases in the NBO occupancy-weighted symmetric orthogonalization procedure have been examined by performing NBO analyses in two ways: (1) single Lewis structure (loc) analysis with TM np orbitals treated as valence (NBOs) or nonvalence (NBOx) and (2) direct comparison of a two-configuration resonance model (res/NBOs) treatment with a single configuration model using the expanded valency (loc/NBOx) treatment. The principal bonding picture that emerges from NBO analysis features a TM cation with two “non-innocent” cAAC ligands that are each reduce...
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