What controls the magnetic anisotropy in heptacoordinate high-spin cobalt(<scp>ii</scp>) complexes? A theoretical perspective-Reference-Cited by-同舟云学术

What controls the magnetic anisotropy in heptacoordinate high-spin cobalt(ii) complexes? A theoretical perspective

Published:2022 Issue:13 Volume:51 Page:5175-5183
ISSN:1477-9226
Container-title:Dalton Transactions
language:en
Short-container-title:Dalton Trans.

Author:

Comba Peter¹^ORCID,Rajaraman Gopalan²^ORCID,Sarkar Arup²,Velmurugan Gunasekaran¹

Affiliation:

1. Heidelberg University, Institute of Inorganic Chemistry and Interdisciplinary Center for Scientific Computing, Im Neuenheimer Feld 270, 69120 Heidelberg, Germany

2. Department of Chemistry, Indian Institute of Technology Bombay, Powai, Mumbai, 400076, India

Abstract

A ligand field analysis based on ab initio calculations of a series of pentagonal bipyramidal high-spin cobalt(ii) complexes shows that subtle changes of the in-plane ligand field can be used to tune the zero-field splitting in this type of complex.

Funder

Department of Science and Technology, Ministry of Science and Technology, India

Indian Institute of Technology Bombay

Max-Planck-Gesellschaft

Bundesministerium für Bildung und Forschung

Deutsche Forschungsgemeinschaft

Publisher

Royal Society of Chemistry (RSC)

Subject

Inorganic Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2022/DT/D1DT03903B