Five-Coordinated Dysprosium Single-Molecule Magnet Functionalized by the SMe Group

Xu Ying; Zhenhua Zhu; Chen Zhao; Yi-Quan Zhang; Jinkui Tang

doi:10.1021/acs.inorgchem.2c03375

Five-Coordinated Dysprosium Single-Molecule Magnet Functionalized by the SMe Group

Inorg Chem. 2022 Dec 19;61(50):20547-20551. doi: 10.1021/acs.inorgchem.2c03375. Epub 2022 Dec 8.

Authors

Xu Ying^{1

2}, Zhenhua Zhu^{1

3}, Chen Zhao^{1

2}, Yi-Quan Zhang⁴, Jinkui Tang^{1

2}

Affiliations

¹ State Key Laboratory of Rare Earth Resource Utilization, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun 130022, P. R. China.
² University of Science and Technology of China, Hefei 230026, P. R. China.
³ University of Chinese Academy of Sciences, Beijing 100049, P. R. China.
⁴ Jiangsu Key Laboratory for NSLSCS, School of Physical Science and Technology, Nanjing Normal University, Nanjing 210023, P. R. China.

PMID: 36480952
DOI: 10.1021/acs.inorgchem.2c03375

Abstract

A five-coordinate mononuclear Dy(III) complex with a C_4v geometry (square-pyramid), [Dy(X)(DBP)₂(TMG(H))₂] [X = 3-(methylthio)-1-propoxide, DBP = 2,6-di-tert-butylphenoxide, and TMG(H) = 1,1,3,3-tetramethylguanidine] (1), was designed and synthesized. The complex displays a large anisotropy barrier of 432 cm^-1 in the absence of a dc magnetic field benefiting from the strong interaction between the phenolate and Dy(III) ion. Ab initio calculations reveal that the most possible relaxation pathway is going through the second excited state. The terminal SMe group in the apical position furnishes the possibility of depositing it on the Au surface by the strong Au-S bond.