Deciphering the influence of Pd^II and Pd^IV oxidation states on non-standard chemical bonds within bis(jN-heterocyclic carbene) complexes: insights from DFT.

ABSTRACT: Bis-N-heterocyclic carbene ligands (bis(NHC)) have introduced a new approach to designing homogeneous and heterogeneous catalysts, demonstrating the versatility of ligand concepts in catalysis. This study presents a computational analysis of palladium (+ii and +iv) complexes containing either a normally (bis(nNHC)) or an abnormally (bis(aNHC)) bound CH₂-bridged bis-N-heterocyclic carbene ligand; in addition, ancillary ligands are permuted from chlorides (X = Cl) to bromides (X = Br). Density functional theory at the B3PW91/6-31G(d)/Lanl2DZ level in the gas phase was used to investigate the electronic structure and bonding properties of bis(NHC)Pd^IIX₂ and bis(NHC)Pd^IVX₄ for bis(NHC) palladium(ii) dihalide and palladium(iv) tetrachloride

SUBMITTER: Moto JO 

PROVIDER: S-EPMC11221531 | biostudies-literature | 2024 Jun

REPOSITORIES: biostudies-literature