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Exploring the Vibrational Side of Spin-Phonon Coupling in Single-Molecule Magnets via 161 Dy Nuclear Resonance Vibrational Spectroscopy.

ABSTRACT: Synchrotron-based nuclear resonance vibrational spectroscopy (NRVS) using the Mössbauer isotope 161 Dy has been employed for the first time to study the vibrational properties of a single-molecule magnet (SMM) incorporating DyIII , namely [Dy(Cy3 PO)2 (H2 O)5 ]Br3 ?2?(Cy3 PO)?2?H2 O ?2?EtOH. The experimental partial phonon density of states (pDOS), which includes all vibrational modes involving a displacement of the DyIII ion, was reproduced by means of simulations using density functional theory (DFT), enabling the assignment of all intramolecular vibrational modes. This study proves that 161 Dy NRVS is a powerful experimental tool with significant potential to help to clarify the role of phonons in SMMs.

SUBMITTER: Scherthan L 

PROVIDER: S-EPMC7317570 | biostudies-literature | 2020 Jun

REPOSITORIES: biostudies-literature

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Exploring the Vibrational Side of Spin-Phonon Coupling in Single-Molecule Magnets via <sup>161</sup> Dy Nuclear Resonance Vibrational Spectroscopy.

Scherthan Lena L   Pfleger Rouven F RF   Auerbach Hendrik H   Hochdörffer Tim T   Wolny Juliusz A JA   Bi Wenli W   Zhao Jiyong J   Hu Michael Y MY   Alp E Ercan EE   Anson Christopher E CE   Diller Rolf R   Powell Annie K AK   Schünemann Volker V  

Angewandte Chemie (International ed. in English) 20200424 23

Synchrotron-based nuclear resonance vibrational spectroscopy (NRVS) using the Mössbauer isotope <sup>161</sup> Dy has been employed for the first time to study the vibrational properties of a single-molecule magnet (SMM) incorporating Dy<sup>III</sup> , namely [Dy(Cy<sub>3</sub> PO)<sub>2</sub> (H<sub>2</sub> O)<sub>5</sub> ]Br<sub>3</sub> ⋅2 (Cy<sub>3</sub> PO)⋅2 H<sub>2</sub> O ⋅2 EtOH. The experimental partial phonon density of states (pDOS), which includes all vibrational modes involving a d  ...[more]

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