Sub lattice driven spin state ordering and coordination elasticity in Fe( ii ) 1,3,4-thiadiazole complexes

Dalton Transactions 2026 Open access

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Authors: Jens-Georg Becker, Sriram Sundaresan, Tim Hochdörffer, Juliusz A. Wolny, Luca M. Carrella, Volker Schünemann, Eva Rentschler
DOI: 10.1039/d5dt02912k
Cited by: 1
References: 62

Abstract

= 153 K. Density functional theory (DFT) calculations help to quantify the energetic origin of the ordered LS-HS configuration in C1 and demonstrate that intermolecular packing effects override intrinsic ligand-field trends. These results highlight the dominant role of solid-state organization in dictating SCO behavior, even in systems engineered to isolate co-ligand electronic effects.

Fields of Study & Subjects

Magnetism in coordination complexes Metal-Catalyzed Oxygenation Mechanisms Metal-Organic Frameworks: Synthesis and Applications

Publication details

Journal / source
Dalton Transactions
Publisher
Royal Society of Chemistry (RSC)
Volume
55
Issue
7
Pages
2833–2844
Publication date
1 January 2026
Language
EN