Abstract
Multinuclear chain-like triazole Fe (II) complexes feature the spin-crossover effect, in which the Fe centers change from a low-spin (LS) ground state to a high-spin (HS) state. We determine force constants for bond stretching and bending of the HS and LS Fe atoms for use in atomistic molecular dynamics simulations by fitting to DFT data. We find that these force constants are independent of the chain length beyond the pentanuclear molecule. This allows us to model large molecules using molecular dynamics simulation. As test case we provide examples of the molecular dynamics induced by sudden spin switching a nonanuclear molecule.
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