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Free keywords:
Noninnocent ligands; Electronic structure; Quantum chemical calculations; Spectroscopic parameters
Abstract:
Ligand noninnocence has been well-established for transition metal complexes containing diatomics such as NO and O2, and bidentate chelates like quinones/semiquinones/catecholates, α-diimines, and α-dithiolenes and also tetrapyrrole macrocycles. The scope of noninnocent ligands is being expanded rapidly for their unique redox properties and catalytic applications. The present contribution attempts to reveal “hidden” noninnocence of molecules that are often believed to be innocent, which includes 1,3-butadiene dianion, carbodicarbene and peroxo ligand, as well as reductive noninnocence of porphyrins and corroles.
