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. 2016 Dec 20;7:13773. doi: 10.1038/ncomms13773

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Copyright © 2016, The Author(s)

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5f orbital energy diagram for model uranium(V) complexes from ab initio calculations; (a) [UN]²⁺, (b) symmetrized [U(NH₃)(NH₂)₃(N)]⁻, (c) low symmetry [U(NH₃)(NH₂)₃(N)]⁻, (d) [U(Tren^H)(N)]⁻, (e) average 3M, 4M and 5M of [U(Tren^TIPS)(N)]⁻, (f) average 3M, 4M and 5M of [U(Tren^TIPS)(N)]⁻ with SOC, (g) comparative terminal mono(oxo) complex 1 [U(Tren^TIPS)(O)] with SOC, and (h) comparative terminal mono(oxo) complex 1 [U(Tren^TIPS)(O)]. The thickness of the levels for e,f indicates the s.d. around the average positions across the series 3M, 4M and 5M. Third and fourth excited SO-coupled states for f are not given approximate j_z labels, as the composition of these states varies greatly across the series 3M, 4M and 5M. The arrows refer to optical transitions within the j_z electronic manifold from ground to excited states and the colour references the orbital l_z parentage of the given transition.