N-heterocyclic carbenes of the late transition metals: a computational and structural database study

Abstract

Analysis of these complexes using the natural bond orbital method evinces NHC ligands possessing trans influence.ii

Theoretical study on interactions of N-heterocyclic carbene with the bare first-row transition metals

“…1, the optimized structure shows good agreement with previous theoretical and experimental values [17,34,35]. The B3LYP method has been widely and successfully used in previous computational studies on the NHC-TM systems [36][37][38][39].…”

Replacement of N-heterocyclic carbenes by N-heterocyclic silylenes at a Pd(0) center: Experiment and theory

“…As reported before, the influence on the geometry of the N-heterocyclic ligand by the coordination to the metal is small, only the N-E-N angle (E = C, Si) increases slightly [14,35,36]. Structures 23 and 24 reveal an interesting detail.…”

π-Acidity and π-basicity of N-heterocyclic carbene ligands. A computational assessment

“…In fact, the nature of the M-C bond in [TM]-NHC complexes has recently been analyzed based on structural results obtained from an extensive crystallographic database analysis [64].…”