Quantification of the Donor‐Acceptor Character of Ligands by the Effective Fragment Orbitals
Gerard Comas‐Vilà,
Pedro Salvador
Abstract:Metal‐ligand interactions are at the heart of transition metal complexes. The Dewar‐Chat‐Duncanson model is often invoked, whereby the metal‐ligand bonding is decomposed into the simultaneous ligand metal electron donation and the metal ligand back‐donation. The separate quantification of both effects is not a trivial task, neither from experimental or computational exercises. In this work we present the effective fragment orbitals (EFOs) and their occupations as a general procedure beyond the Kohn‐Sham densit… Show more
The reactivity of unprecedented CCC–NHC Au(III) pincer complexes has been investigated, employing a novel methodology for their preparation. Notably, this marks the inaugural case of CCC–NHC Au(III) pincer complexes with...
scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.