Issue 28, 2021

Magnetic properties of organolanthanide(ii) complexes, from the electronic structure and the crystal field effect

Abstract

The magnetic properties of a series of organometallic complexes [LnCp3] and Ln(CNT)2, where Cp = cyclopentadienyl and CNT = cyclononatetraenyl, of the lanthanide ions in the 2+ oxidation state, are theoretically studied in terms of the electronic structure obtained via multiconfigurational wave function-based methods. Calculations are performed for two groups of ion complexes selected based on their preferred electronic configuration 4fn+1 or 4fn5d1 (n is the number of f electrons in the 3+ ion). All the properties are discussed in terms of the electron density distribution of the ground state and ligand field effects. This analysis allows giving some molecular design strategies relevant to exploit the magnetic properties in applications like Single-Molecule Magnets (SMMs) for lanthanide ions in the 2+ oxidation state.

Graphical abstract: Magnetic properties of organolanthanide(ii) complexes, from the electronic structure and the crystal field effect

Supplementary files

Article information

Article type
Paper
Submitted
07 May 2021
Accepted
08 Jun 2021
First published
08 Jun 2021

Dalton Trans., 2021,50, 9787-9795

Magnetic properties of organolanthanide(II) complexes, from the electronic structure and the crystal field effect

E. Solís-Cespedes and D. Páez-Hernández, Dalton Trans., 2021, 50, 9787 DOI: 10.1039/D1DT01494C

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