Combination of density functional theory and calorimetry reveals the microscopic nature of spin state switching in 1D Fe(ii) spin crossover complexes.

ABSTRACT: The Gibbs free energy of spin transitions in the heptanuclear models of 1D Fe(ii) spin crossover 1,2,4-triazole complexes has been estimated using DFT methods. The complexes modelled were [Fe(Htrz)₂trz]BF₄ (Htrz = 4H-1,2,4-triazole, trz = 1,2,4-triazolato), 1 the dehydrated and hydrated [Fe(NH₂trz)₃]Cl₂ (NH₂trz = 4-amino-1,2,4-triazole), 2 and 2a, and [Fe(NH₂trz)₃](NO₃)₂, 3. For each complex, the electronic energy and the vibrational energies were calculated for a heptanuclear model containing five inner Fe(ii) centres in the high-spin (HS) and the low-spin (LS) states. All other possible 18 spin isomers with one to four HS centres were also modelled. Results obtained using

SUBMITTER: Wolny JA 

PROVIDER: S-EPMC12419163 | biostudies-literature | 2025 Aug

REPOSITORIES: biostudies-literature