Theoretical Magnetic Relaxation and Spin-Phonon Coupling Study in a Series of Molecular Engineering Designed Bridged Dysprosocenium Analogues.
Journal
Inorganic chemistry
ISSN: 1520-510X
Titre abrégé: Inorg Chem
Pays: United States
ID NLM: 0366543
Informations de publication
Date de publication:
23 Oct 2023
23 Oct 2023
Historique:
medline:
9
10
2023
pubmed:
9
10
2023
entrez:
9
10
2023
Statut:
ppublish
Résumé
A detailed computational study of hypothetical sandwich dysprosium double-decker complexes, bridged by various numbers of aliphatic linkers, was performed to evaluate the effect of the structural modifications on their ground-state magnetic sublevels and assess their potential as candidates for single-molecule magnets (SMMs). The molecular structures of seven complexes were optimized using the TPSSh functional, and the electronic structure and magnetic properties were investigated using the complete active space self-consistent field method (CASSCF). Estimates of the magnetic moment blocking barrier (
Identifiants
pubmed: 37812145
doi: 10.1021/acs.inorgchem.3c02916
pmc: PMC10598879
doi:
Types de publication
Journal Article
Langues
eng
Sous-ensembles de citation
IM
Pagination
17499-17509Références
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