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In silico design criteria for high blocking barrier uranium (III) SIMs
Sourav Dey1, Gopalan Rajaraman1
1Department of Chemistry, Indian Institute of Technology Bombay, Powai, Mumbai, 400076, India. rajaraman@chem.iitb.ac.in.
Abstract:
A combination of DFT and ab initio CASSCF/PT2 calculations on U(III) fictitious models and numerous reported X-ray structures unveils several geometries from coordination number 1 to 12 that can be targeted to design potential U(III) SIMs with attractive barrier heights. Among the geometries studied, the T-shaped and capped pentagonal antiprism geometries yield values exceeding 1500 cm-1 - a value that is elusive for any uranium SIMs.
