Investigating Complex Magnetic Anisotropy in a Co(II) Molecular Compound: A Charge Density and Correlated Ab Initio Electronic Structure Study

Damgaard-Møller, Emil; Krause, Lennard; Lassen, Helene; Malaspina, Lorraine A.; Grabowsky, Simon; Bamberger, Heiko; McGuire, Jake; Miras, Haralampos N.; Sproules, Stephen; Overgaard, Jacob (2020). Investigating Complex Magnetic Anisotropy in a Co(II) Molecular Compound: A Charge Density and Correlated Ab Initio Electronic Structure Study. Inorganic chemistry, 59(18), pp. 13190-13200. American Chemical Society 10.1021/acs.inorgchem.0c01489

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Understanding magnetic anisotropy and specifically how to tailor it is crucial in the search for high-temperature single-ionmagnets. Herein, we investigate the magnetic anisotropy in a six-coordinated cobalt(II) compound that has a complex geometry and distinct triaxial magnetic anisotropy from the perspective of the electronic structure, using electronic spectra, ab initio calculations,and an experimental charge density, of which the latter two provides insight into the d-orbital splitting. The analysis showed that the d-orbital splitting satisfactorily predicted the complex triaxial magnetic anisotropy exhibited by the compound. Furthermore, a novel method to directly compare the ab initio results and the d-orbital populations obtained from the experimental charge density was developed, while a topological analysis of the density provided insights into themetal−ligand bonding. This work thus further establishes the validity of using d-orbitals for predicting magnetic anisotropy intransition metal compounds while also pointing out the need for a more frequent usage of the term triaxial anisotropy in the field of single-molecule magnetism

Item Type:

Journal Article (Original Article)

Division/Institute:

08 Faculty of Science > Department of Chemistry, Biochemistry and Pharmaceutical Sciences (DCBP)

UniBE Contributor:

Malaspina, Lorraine and Grabowsky, Simon

Subjects:

500 Science > 570 Life sciences; biology
500 Science > 540 Chemistry

ISSN:

0020-1669

Publisher:

American Chemical Society

Language:

English

Submitter:

Simon Grabowsky

Date Deposited:

02 Feb 2021 16:38

Last Modified:

11 Mar 2021 14:19

Publisher DOI:

10.1021/acs.inorgchem.0c01489

BORIS DOI:

10.48350/150612

URI:

https://boris.unibe.ch/id/eprint/150612

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