Combination of density functional theory and calorimetry reveals the microscopic nature of spin state switching in 1D Fe(ii) spin crossover complexes
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DOI: 10.1039/d5ra03472h
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),… read more here.
Keywords: spin crossover; energy; spin isomer; electronic energy ... See more keywords