What is it about?
This account describes an overview of spin-state consistent density functional approximations. It focuses on both the electronic ground state and implications for reactivity.
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Why is it important?
Based on a simple small correction to non-empircal density functionals, new spin-state consistent DFAs have been obtained that work well for spin states, Sn2 reaction barriers, and weak interactions. Surprisingly, there seems to be a direct connection between the performance for spin states (transition-metal chemistry) and Sn2 barriers (organic chemistry).
Perspectives
It provides the basis for future improvements in density functional approximations. And is made Open Access by the authors.
Professor Marcel Swart
ICREA & Universitat de Girona
Read the Original
This page is a summary of: Spinning around in Transition-Metal Chemistry, Accounts of Chemical Research, December 2016, American Chemical Society (ACS),
DOI: 10.1021/acs.accounts.6b00271.
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