ArticleJournal of molecular modeling2025
Ab initio study of spin-crossover mechanism in Fe(II) complexes with thiazole-based chelating ligands using density functional theory.
Article in Journal of molecular modeling, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
contextSpin-crossover (SCO) phenomena in Fe(II) complexes, especially those with octahedral coordination, are of growing interest for their potential in molecular electronics, sensors, and memory devices. These materials exhibit reversible switching between high-spin and low-spin states in response to external stimuli such as temperature or pressure. In this study, we investigate three Fe(II) complexes [Fe(4bt)
methodsSpin-polarized density functional theory (DFT) calculations were carried out using the Vienna Ab initio Simulation Package (VASP). The Perdew-Burke-Ernzerhof (PBE) functional within the generalized gradient approximation (GGA) was employed, along with Grimme's D2 dispersion correction to account for van der Waals interactions. The projector augmented wave (PAW) method was used to describe core-valence interactions. Strong correlation effects in Fe 3d orbitals were treated using the PBE+U method.
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