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| Home > Publications database > Deuteration effect on structure, magnetic and thermodynamic properties in spin-crossover compound Fe(NCS)2(PM-BiA)2 |
| Master Thesis | FZJ-2025-03635 |
2025
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Please use a persistent id in citations: doi:10.34734/FZJ-2025-03635
Abstract: This thesis explores the role of the deuteration effect on the change of the structure, magnetic, and thermodynamic properties in spin crossover compound Fe(NCS)₂(PM-BiA)₂, where PM-BiA stands for pyridine-2-aldehyde-4-aminobiphenyl. In this study, the 4-aminobiphenyl was deuterated to 95.7% and engaged to form a partial ligand with pyridine-2-aldehyde. As a result, both orthorhombic and monoclinic polymorphs of the compound were synthesized in partial deuterated forms with some impurities and compared with the protonated form after characterization by X-ray diffraction, physical property measurement system, and differential scanning calorimetry.Deuteration affects the transition temperature, leading to a reduction in the monoclinic phase and an increase in the orthorhombic phase when compared with the protonated ones. This could be attributed to deuteration lowering the energy required for the spin transition and altering the reduced mass, therefore influencing lattice vibrations. Moreover, the involvement of deuterated sites in hydrogen bonding contributes to an increase in the transition temperature.The orthorhombic structure shows an increase in all lattice parameters compared to the monoclinic structure. The different behavior could be due to the difference in volume or density. Additionally, the deuteration leads to a significant reduction in enthalpy (ΔH) and entropy (ΔS) results, which could be due to lowered zero-point energy and weaker cooperative interactions.
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