Integrating Experiment, Theory, and Artificial Intelligence for Devising Designed Spin Crossover Complexes
Oral-In-person · Withdrawn
Abstract
The technological application of spin-crossover molecules necessitates their reduction to ultrathin films for use in electronic devices. We are developing fabrication strategies for films based on Fe metal complexes with thicknesses below 20 nm, utilizing sublimation and mechanical exfoliation from bulk crystals. A key aspect of our approach involves asymmetric tridentate Schiff-base ligands with tunable substituents, which enhance volatility and enable non-covalent thin-film formation.
We focus on the [Fe(tBu2qsal)2], [Fe(tBuMeqsal)2], and [Fe(MetBuqsal)2] complexes to study the influence of the Fe oxidation state on spin-state behavior and crossover. Our findings reveal that the spin state is determined by both the metal's oxidation state and subtle electronic structural factors. We also examine how the topology of peripheral substituents affects spin-switching characteristics in Fe(II) and Fe(III) systems, linking structural and magnetic properties to temperature. Notably, we discuss the impact of polymorphism in [Fe(tBuMeqsal)2]. Additionally, we introduce an AI tool for predicting spin crossover energy, highlighting how combining experimental and theoretical approaches advances the design and application of spin-switching materials in future devices.
We focus on the [Fe(tBu2qsal)2], [Fe(tBuMeqsal)2], and [Fe(MetBuqsal)2] complexes to study the influence of the Fe oxidation state on spin-state behavior and crossover. Our findings reveal that the spin state is determined by both the metal's oxidation state and subtle electronic structural factors. We also examine how the topology of peripheral substituents affects spin-switching characteristics in Fe(II) and Fe(III) systems, linking structural and magnetic properties to temperature. Notably, we discuss the impact of polymorphism in [Fe(tBuMeqsal)2]. Additionally, we introduce an AI tool for predicting spin crossover energy, highlighting how combining experimental and theoretical approaches advances the design and application of spin-switching materials in future devices.
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Presenters
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Samuel Trickey
- University of Florida