Interplay Between Spinmerism and Spin-Orbit Coupling for a d2 Metal Ion in an Open-Shell Ligand Field

Chemphyschem. 2024 Dec 23:e202400914. doi: 10.1002/cphc.202400914. Online ahead of print.

Abstract

Recent, theoretical studies have shown that placing a spin-crossover ion in a field of radical ligands can induce local superpositions of local spin states (see Ref.[1,2]). This phenomenon, termed spinmerism, raises questions about its stability when spin-orbit coupling is included. Thus, we investigate the competition between spin-orbit coupling and spinmerism in a d2 metal ion with two radical ligands. Our results show that competing spinmerism and spin-orbit coupling can induce distinct states which may potentially open new avenues for quantum technologies.

Keywords: molecular magnetism - radical ligands - spin crossover - spinmerism - quantum technologies.