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https://www.selleckchem.com/products/z-ietd-fmk.html The DFT simulations show that CdS is an excellent catalyst for binding HMF on the CdS surface. Our findings provide the way of effective oxidation of biomass into value-added products using the cheap CdS catalyst.Two hourglass-type molybdophosphate hybrids with the formulas [Cd(H2O)2DABT]4[Cd(H7P4Mo6O31)2]·19H2O (1) and (C2H5OH)(C3H5N2)6[Co3(H6P4Mo6O31)2]·H2O (2) (DABT= 3,3'-diamino-5,5'-bis(1H-1,2,4-triazole)) have been successfully designed and synthesized via a hydrothermal method. Structure analysis revealed that the inorganic moieties in compounds 1 and 2 are made up of hourglass-type M[P4Mo6]2 (M = Cd/Co) structure, which were constructed by two (P4Mo6) units with single transition metal (TM) (Cd/Co) atom as the central metal. The M[P4Mo6]2 (M = Cd/Co) structures were then further connected by TM to constitute a 2D layered structure. Surprisingly, under the condition of 60 °C and 98% RH, compounds 1 and 2 exhibited excellent proton conductivity of 1.35 × 10-3 and 3.78 × 10-3 S cm-1, respectively. Furthermore, compound 2 can act as heterogeneous catalyst for CO2 photoreduction, which indicates that it may be a bifunctional POM-based material with great promise.The interaction of two isomers, equatorial (Eq) and axial (Ax), of the [Mo(η3-C3H5)Br(CO)2(phen)] metal complex with DNA was studied by using large-scaling density functional theory methods including dispersion for the whole system, represented as a d(AGACGTCT)2 DNA octamer, to gain insight into its experimentally found cytotoxicity. Three different modes of interaction were considered (1) minor groove (mg) binding, (2) intercalation through the major groove (MG), and (3) the apparently unexpected intercalation via the mg. Computed formation energies, energy decomposition analysis, solvation energies, and noncovalent interaction analysis explain the preference for Eq and Ax isomers of the complex for intercalation via the mg. π-π interactions of the phe
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