Fig. 3: DFT (B3LYP-D3(BJ)//LANL2DZ/6-31 G(d)) energy-minimized structures. | Communications Chemistry

Fig. 3: DFT (B3LYP-D3(BJ)//LANL2DZ/6-31 G(d)) energy-minimized structures.

From: Dual-controlled guest release from coordination cages

Fig. 3

a Five species relating to the Ag+ cages, including biconvex-[(P,P,P)-Ag5L2]5+, biconvex-[(P,M,P)-Ag5L2]5+, biconcave-[(M,P,M)-Ag5L2]5+, Ad⊂biconvex-[(P,M,P)-Ag5L2]5+, and Ad⊂biconvex-[(P,P,P)-Ag5L2]5+. The inset (bottom right corner) shows a side-viewed structure of biconvex-[(P,M,P)-Ag5L2]5+. b Three species relating to the Hg2+ cages, including biconvex-[(P,M,P)-Hg5L2]10+, biconcave-[(M,P,M)-Ag5L2]10+ and Ad⊂biconvex-[(P,M,P)-Hg5L2]10+. For clarity, the enantiomers of these species are not listed, and Ad is represented as CPK sphere. The iso-butoxy side chains are replaced with hydrogen atoms to reduce the computational cost. The relative energy levels (black numbers) are provided in kcal mol−1.

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