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. 2024 Sep 23;4(12):4744–4756. doi: 10.1021/jacsau.4c00684

Figure 2.

Figure 2

Optimized structures of (a) Am(L1)(NO3)3, (b) Am(L2)(NO3)3, and (c) Am(L3)(NO3)3. (d) Nalewajski–Mrozek (N–M) bond order analysis of ML(NO3)3 [M = Am(III), Eu(III); L = L1, L2, L3]. (e) EDA of the total bonding interaction between fragments M(NO3)3 and ligand in ML(NO3)3 [M = Am(III), Eu(III); L = L1, L2, L3]. (f) Calculated Gibbs free energies (ΔG) of the complexation reactions and the difference in ΔG between Am(III) and Eu(III) (ΔΔG) in nitrobenzene. (g) Frontier molecular orbital energy level diagram of L1, L2, and L3 fragments in Am(L)(NO3)3. The envelope of HOMO and LUMO is given with contour values of 0.02 au. (h) Design strategy of the optimal extractant screened by DFT calculation.