Accurate computed spin-state energetics for Co(iii) complexes: implications for modelling homogeneous catalysis

Author:

Neale Samuel E.1234ORCID,Pantazis Dimitrios A.567ORCID,Macgregor Stuart A.1234ORCID

Affiliation:

1. Institute of Chemical Sciences

2. Heriot-Watt University

3. Edinburgh

4. United Kingdom

5. Max-Planck-Institut für Kohlenforschung

6. 45470 Mülheim an der Ruhr

7. Germany

Abstract

DLPNO-CCSD(T) calculations provide accurate spin state energetics for a range of Co(iii) complexes and so represent a promising approach to modelling homogeneous catalysis based on Co(iii) species.

Funder

Heriot-Watt University

University of Edinburgh

Engineering and Physical Sciences Research Council

Max-Planck-Gesellschaft

Publisher

Royal Society of Chemistry (RSC)

Subject

Inorganic Chemistry

Reference116 articles.

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