Disentangling anisotropy and exchange in Co(NCX) 2 (X = S, Se) chains via THz-EPR spectroscopy

Dalton Transactions 2026 Open access

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Authors: Jooris Beyer, Michael Böhme, Michał Rams, Christian Nather, Winfried Plass
DOI: 10.1039/d6dt00621c
Cited by: 3
References: 54

Abstract

CASSCF/CASPT2/RASSI-SO calculations reproduce the experimental trends and reveal that the enhanced anisotropy in 1 originates primarily from the softer donor character of selenium, leading to increased covalency and enhanced spin-orbit coupling at the cobalt center, while axial ligand orientation dominates the single-ion anisotropy. Together, these results demonstrate how subtle ligand substitution modulates anisotropy and exchange in ferromagnetic cobalt(II)-based Ising chains.

Fields of Study & Subjects

Magnetism in coordination complexes Organic and Molecular Conductors Research Metalloenzymes and iron-sulfur proteins

Publication details

Journal / source
Dalton Transactions
Publisher
Royal Society of Chemistry (RSC)
Volume
55
Issue
17
Pages
6954–6964
Publication date
1 January 2026
Language
EN