Accurate computed spin-state energetics for Co(iii) complexes: implications for modelling homogeneous catalysis-Reference-Cited by-同舟云学术

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

Published:2020 Issue:19 Volume:49 Page:6478-6487
ISSN:1477-9226
Container-title:Dalton Transactions
language:en
Short-container-title:Dalton Trans.

Author:

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

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

Link

http://pubs.rsc.org/en/content/articlepdf/2020/DT/D0DT00993H

Reference116 articles.

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