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Electronic structure of [U2(µ2-N2)(n5-C5Me5)2(n8-C8H4(SiPri3)2)2]
journal contribution
posted on 2023-06-08, 05:44 authored by Geoff Cloke, Jennifer C Green, Nikolas KaltsoyannissDensity functional calculations on the model compound [U2(µ2-N2)(¿5- C5H5) 2(¿8- C8H6)2] support the formulation of the recently characterized dinitrogen complex [U2(µ2- N2)(¿5-C5Me5)2 (¿8-C8H4(SiPri3) 2)2] as containing two U(IV) f2 centers bridged by a N22- ligand. The N-N distance found experimentally (1.232 Å) can be modeled only in a geometry optimization by a non-aufbau occupation of the orbitals. Though both N2 pg orbitals overlap significantly with U 5f orbitals, only the more stable of the two is occupied in the optimum calculation
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Publication status
- Published
Journal
OrganometallicsISSN
0276-7333Publisher
OrganometallicsExternal DOI
Issue
4Volume
23Page range
823-825Pages
4.0Department affiliated with
- Chemistry Publications
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- No
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- Yes
Legacy Posted Date
2012-02-06Usage metrics
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