Self-Assembled Supramolecular Polyoxometalate Hybrid Architecture as a Multifunctional Oxidation Catalyst.

Polyoxometalates (POMs) are widely applied as tuneable and versatile catalysts for a variety of oxidation reactions in an aqueous/organic two-phase system. However, the practical applications of POMs-based biphasic catalysis are hampered by low space-time yields and mass-transport limitation between two layers due to extremely low solubility of the organic reactants in the aqueous phase. Here, we first introduced β-cyclodextrin (β-CD) as an inverse phase transfer agent and a supramolecular nanoreactor to construct a supramolecular POM inorganic-organic hybrid framework (KCl)Na[(β-CD)(SiWO)]·9HO {} for various oxidation catalyses.

Theoretical investigation of pillar[4]quinone as a cathode active material for lithium-ion batteries.

The applicability of a novel macrocyclic multi-carbonyl compound, pillar[4]quinone (P4Q), as the cathode active material for lithium-ion batteries (LIBs) was assessed theoretically. The molecular geometry, electronic structure, Li-binding thermodynamic properties, and the redox potential of P4Q were obtained using density functional theory (DFT) at the M06-2X/6-31G(d,p) level of theory. The results of the calculations indicated that P4Q interacts with Li atoms via three binding modes: Li-O ionic bonding, O-Li···O bridge bonding, and Li···phenyl noncovalent interactions.

Stimulus-responsive light-harvesting complexes based on the pillararene-induced co-assembly of β-carotene and chlorophyll.

The locations and arrangements of carotenoids at the subcellular level are responsible for their designated functions, which reinforces the necessity of developing methods for constructing carotenoid-based suprastructures beyond the molecular level. Because carotenoids lack the binding sites necessary for controlled interactions, functional structures based on carotenoids are not easily obtained. Here, we show that carotene-based suprastructures were formed via the induction of pillararene through a phase-transfer-mediated host-guest interaction.

Computational simulation study on the anion recognition properties of functionalized tetraphenyl porphyrins.

The anion recognitions of tetra-(2-formamido) phenyl porphyrin (APP), tetra-(2-ureido) phenyl porphyrin (UPP), and their zinc derivatives (ZnAPP and ZnUPP) to three anions (Cl(-), H2PO4 (-), CH3COO(-)) were studied using quantum mechanical calculations (QM) and molecular dynamics (MD) simulations. The density functional theory (DFT) calculations at M06-2X/6-31G (d, p) level indicated that the anion recognition ability of ZnAPP was better than that of APP, and the anion selectivity was in the order Cl(-) < H2PO4 (-) < CH3COO(-). The selectivity trends for ZnUPP and UPP were found to be H2PO4 (-) < Cl(-) < CH3COO(-).