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Abstract
Detailed ab initio CASSCF calculations coupled with periodic DFT studies on [(Cp*)Dy(CpiPr5)]molecule encapsulated in a metal-organic framework found that MOF encapsulation offers stability to these fragile molecules keeping intact the Ueff values. Most importantly, this encapsulation suppresses the key vibrations responsible for reducing the blocking temperature offering a hitherto unknown strategy for a new generation of SIM-based devices.
Supplementary materials
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