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In silico design criteria for high blocking barrier uranium (iii) SIMs
Journal
Chemical Communications
ISSN
13597345
Date Issued
2022-05-12
Author(s)
Dey, Sourav
Rajaraman, Gopalan
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.
Volume
58