Webinar 56 by Martin Head-Gordon: Evaluating Oxidation States in Challenging Organometallic Complexes: What are the Electrons Doing?

Time: Tue, Aug 31, 2021 11:00 AM - 12:00 PM PDT
Register here: https://register.gotowebinar.com/register/5342115099561196814

Abstract:

Oxidation states are of great interest in organometallic complexes, especially when non-innocent ligands are involved, together with multiple redox states. How are reducing equivalents stored? How are unusual oxidation states stabilized? Standard approaches for probing metal oxidation states such as examining spin populations are useful but have clear limitations. Q-Chem contains some powerful and nonstandard tools that provide insight into the presence or absence of redox non-innocence, and provide an answer to the oxidation state question. In addition these methods also yield the relevant orbitals behind key metal-ligand interactions. One existing method and one new approach will be reviewed in this talk. Their performance will be illustrated on a wide variety of examples, many of which present challenges for the IUPAC prescription for oxidation states.