Supplementary Figures and Tables Figure S1. Scheme of dataset splitting through randomly training/test splitting and hyperparameter tuning via 5-fold GridSearchCV. This process was repeated 5 times through changing random seed and the average of evaluation metrics was reported.
Polymeric
metal–organic nanocapsule networks (polyMONCs),
where metal–organic nanocapsules (MONCs) are connected by functional
polymers, could possess the properties of traditional polymers and
also retain the structures of MONCs. In this work, we constructed
novel polyMONCs based on Mg-seamed pyrogallol[4]arene-containing MONCs
through supramolecular coordination-driven self-assembly. The MONCs
can be successfully polymerized using poly(ethylene glycol) as the
linker, and the prepared polyMONCs can be further made into gels with
self-healing properties and stimuli responsiveness. Advantageously,
single crystals of MONCs cross-linked by ethylene glycol/diethylene
glycol were obtained, giving us direct perspectives to mimic and investigate
the self-assembly process of polyMONCs.
Several biologically relevant glycine-Fe þ /Fe 2þ complexes with three different multiplicities were studied for the first time by using the hybrid three-parameter B3LYP density functional method with different basis sets. Single-point calculations were also carried out at the BHLYP level with a larger basis set to refine and calibrate these energy values. The results show that the most stable glycine-Fe þ isomer is the C 1 -symmetric sextet NO-16, in which Fe þ is interacted with both the amino nitrogen and carbonyl oxygen of the glycine ligand. The ground-state structure of glycine-Fe 2þ is the 5 A 00 state 2O-25, which generates from the interaction of Fe 2þ with the two oxygen terminus of the zwitterionic glycine. The calculations indicate that the binding energies mainly derive from the contributions of electrostatic effects, for both the monovalent and divalent metal cation-chelated glycine complexes. The differences in binding energies between these different multiple-state glycine-Fe þ isomers with same combination modes mainly derive from their different electrostatic and polarized effects, and those between the isomers of different combination modes with the same multiple states mainly stem from their different deformation effects. The differences in the relative stabilities of these glycine-Fe þ isomers with different multiple states mainly come from the fact that the more electrostatic contribution of the lower spin complex cannot compensate for the loss of energy enhancement of its corresponding metal cation relative to that of the higher spin counterpart. The same is true for the glycine-Fe 2þ complexes.
A Co II 18 L 6 hexameric metal−organic nanocapsule (MONC) has been prepared and characterized using biomimetic self-assembly as the synthetic methodology. Akin to the biological behavior of zinc-finger proteins' release, uptake, and electrophilic substitution of Zn 2+ ions, the assembly of this novel MONC has been accomplished by employing three sequential processes: assembly of the framework, metal ion insertion, and metal exchange, resulting in the formation of the Co II 18 L 6 hexameric MONC. In this work, inspired by the biological behavior of metalloproteins, rational control of multiple complex supramolecular self-assembly has been achieved.
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