Spinning around in Transition-Metal Chemistry

Marcel Swart, Maja Gruden
  • Accounts of Chemical Research, December 2016, American Chemical Society (ACS)
  • DOI: 10.1021/acs.accounts.6b00271

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.

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).


Professor Marcel Swart
ICREA & Universitat de Girona

It provides the basis for future improvements in density functional approximations. And is made Open Access by the authors.

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The following have contributed to this page: Professor Marcel Swart