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To discover diterpenoids that naturally possess chemical weapons against cancer, the biological and chemical diversity of the flower buds of Daphne genkwa Sieb. et Zucc was investigated. Guided by LC-MS/MS analysis and the MetGem Molecular Networking, eight daphnane-type and tigliane-type diterpenoids including four new compounds were isolated. Spectroscopic elucidation and ECD quantum chemical calculations revealed their structures. All compounds were evaluated their cytotoxic activity of A549, Hep3B, and MCF-7 cell lines. Compounds 1 and 8 showed potent activity against the A549 and Hep3B cells. [ABSTRACT FROM AUTHOR]

Three new monoterpenoid coumarins, zantholin A (3), altissimacoumarin P-Q (5, 6), two new monoterpenoid phenylpropanoids, altissmaphenylpropanoids A-B (2, 4), along with two known compounds (7, 8), were obtained from aqueous EtOH extracts of the root bark of Ailanthus altissima. The assignments of their structures were conducted via extensive analyses of the spectroscopic data. The evidence for the reassignment of the relative configuration in compound 1 was obtained from acetonide analysis, which was also used for assigning the relative configuration of compounds 2 and 6. The utility of statistical procedure (DP4+) was assessed for the relative stereochemistry of compounds 3 and 4. The relative configuration of compound 5 was verified utilizing NOE differential spectroscopy and computational methods. A combination of Mosher's method, optical rotation calculations and a plausible biosynthetic pathway was used to confirm the absolute configuration of compounds 1–6. Moreover, the compounds were tested for their anti-tumor effects against two hepatoma carcinoma cell lines (HepG2 and Hep3B). [ABSTRACT FROM AUTHOR]

The spin-Seebeck effect (SSE) has been regarded as one of the core topics in spin caloritronics. To realize the SSE together with high spin thermoelectric conversion efficiency (TCE), two nanoscale structures referred to as nanoribbons and nanotubes have long been regarded as potential candidates. To illustrate their advantages to the above end, we construct magnetic boron–nitrogen nanoribbons (BNNRs) and nanotubes (BNNTs) by substituting some B atoms with carbon, and the BNNTs can be rolled from the BNNRs. To unify the magnetism origins, the edge magnetisms in BNNRs are cancelled by hydrogen passivation. Our theoretical results show that although these two different structures display similar spin semiconducting states, the BNNRs have lower lattice thermal conductance due to the phonon scattering at edges, contributing to the enhancement of the spin figure of merit; while the BNNTs can generate a better SSE and larger spin thermopower, due to the rotational symmetry. Moreover, we remove the hydrogen passivation from the BNNRs to construct another typical class of magnetic BNNRs, the electronic state which is changed to a magnetic metallic one, which suppresses the spin thermopower and the SSE largely. Systematic and comparative studies help us to choose feasible routes to improve and design the SSE with a high spin figure of merit in nanoscale structures, and give us deep understanding into the device applications of spin caloritronics based on nanoribbon and nanotube materials. [ABSTRACT FROM AUTHOR]

By using the first-principle calculations combined with the non-equilibrium Green's function approach, we have studied spin caloritronic properties of graphene nanoribbons (GNRs) with different edge defects. The theoretical results show that the edge-defected GNRs with sawtooth shapes can exhibit spin-dependent currents with opposite flowing directions by applying temperature gradients, indicating the occurrence of the spin-dependent Seebeck effect (SDSE). The edge defects bring about two opposite effects on the thermal spin currents: the enhancement of the symmetry of thermal spin-dependent currents, which contributes to the realization of pure thermal spin currents, and the decreasing of the spin thermoelectric conversion efficiency of the devices. It is fortunate that applying a gate voltage is an efficient route to optimize these two opposite spin thermoelectric properties towards realistic device applications. Moreover, due to the existence of spin-splitting band gaps, the edge-defected GNRs can be designed as spin-dependent Seebeck diodes and rectifiers, indicating that the edge-defected GNRs are potential candidates for room-temperature spin caloritronic devices. [ABSTRACT FROM AUTHOR]

A new 3D extended heteropoly blue Ba4[SiW(V)4W(VI)8O40]·H2O (1) composed of twelve-coordinated α-Keggin anions [SiW(V)4W(VI)8O40](8-) and eight-coordinated Ba sites {BaO8} has been hydrothermally synthesized and fully characterized by elemental analysis, IR spectroscopy, XPS, single crystal X-ray and X-ray powder (XRPD) diffraction. 1 represents the first inorganic 3D framework constructed from four-electron reduced α-Keggin anions linked by alkaline earth metals. The photocatalytic activity of 1 has been evaluated for rhodamine B (RhB) degradation. 1 exhibits excellent catalytic activity for the degradation of RhB in the presence of H2O2and the involvement of visible light makes a more complete degradation. The results of the current study suggest that multi-electron reduced polyoxometalates can catalyze efficient degradation of an organic dye with H2O2.