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The Role of Radical Bridges in Polynuclear Single-Molecule Magnets
Authors:Giang Truong Nguyen  Prof. Dr. Liviu Ungur
Affiliation:Department of Chemistry, Faculty of Science, National University of Singapore, Block S8 Level 3, 3 Science Drive 3, Singapore, Singapore, 117543
Abstract:Employing radical bridges between anisotropic metal ions has been a viable route to achieve high-performance single-molecule magnets (SMMs). While the bridges have been mainly considered for their ability to promote exchange interactions, the crystal-field effect arising from them has not been taken into account explicitly. This lack of consideration may distort the understanding and limit the development of the entire family. To shed light on this aspect, herein we report a theoretical investigation of a series of Nurn:x-wiley:09476539:media:chem202200227:chem202200227-math-0001 -radical-bridged diterbium complexes. It is found that while promoting strong exchange coupling between the terbium ions, the Nurn:x-wiley:09476539:media:chem202200227:chem202200227-math-0002 -radical induces a crystal field that interferes destructively with that of the outer ligands, and thus reduces the overall SMM behavior. Based on the theoretical results, we conclude that the SMM behavior in this series could be further maximized if the crystal field of the outer ligands is designed to be collinear with that of the radical bridge. This conclusion can be generalized to all exchange-coupled SMMs.
Keywords:ab initio calculations  crystal-field theory  exchange interaction  quantum chemistry  single-molecule magnets
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