Synthesis and Anti‐HIV Activity of Triazolo‐Fused 2′,3′‐Cyclic Nucleoside Analogs Prepared by an Intramolecular Huisgen 1,3‐Dipolar Cycloaddition

Triazolo‐fused 2′,3′‐cyclic nucleoside analogs were synthesized by an intramolecular 1,3‐dipolar cycloaddition of nucleoside‐derived azido alkynes in a regio‐ and stereospecific manner. The uracil base in these target compounds was successfully transformed to the corresponding cytosine. The synthesized compounds were examined in a MAGI assay for their anti‐HIV activities, and in a H9 T lymphocytes assay for their cell toxicities.     

A theoretical kinetics study on low-temperature oxidation of n-C4H9 radicals

The low-temperature oxidation mechanism of n?butyl radicals (n-C₄H₉) has been investigated by high level quantum chemical calculations coupled with the Rice–Ramsperger–Kassel–Marcus/Master Equation (RRKM/ME) theory. The potential energy surfaces (PES) were explored at the QCISD(T)/CBS//B3LYP/6-311++G(d,p) level. The temperature- and pressure-dependent rate constants were computed and fitted in modified Arrhenius parameters. The major reaction channels were discussed to more deeply understand the competing relationships between chain branching, chain propagation and termination reactions. The results show that the 1,5 H-shift reaction is more competitive than the 1,6 H-shift and 1,4 H-shift for isomerization reactions of n?butyl peroxy radicals, and the concerted HO₂ elimination channel to form butene becomes more important at high temperatures. Furthermore, based on our calculations, a revised kinetic model was developed to describe n-butane oxidation. Good consistency between model predictions and experimental data was shown. This study enhances our understanding of the combustion mechanism of n-butane and can be used as a reliable reference for mechanistic understanding of larger alkanes.     

Structural and Electrical Properties of Be_xZn_(1-x)O Alloys under High Pressure

We conduct extensive research into the structures of Be_xZn_1-xOO ternary alloys in a pressure range of 0-60GPa,using the ab initio total energy evolutionary algorithm and total energy calculations,finding several metastable structures.Our pressure-composition phase diagram is constructed using the enthalpy results.In addition,we calculate the electronic structures of the Be_xZn_1-xOO structures and investigate the bandgap values at varying pressures and Be content.The calculated results show that the bandgap of the Be_xZn_1-xOO ternary alloys increases with an increase in Be content at the same pressure.Moreover,the bandgap of the Be_xZn_1-xOO ternary alloys increases with the increasing pressure with fixed Be content.At the same Be content,the formation enthalpy of the Be_xZn_1-xOO ternary alloys first decreases,then increases with the increasing pressure.     

The impact of environmental regulations on forest product trade in China

Forest product trade plays an important role in the development of the Chinese forest industry. The trading value of forest product has shown a yearly growth rate of 12% during the last five recent years. Stringent environmental regulations in China have a profound impact on raw material supplies and industrial production in the forest sector; however, their impact on the forest product trade is still unclear. This study applies fixed and random effects models as well as a seemingly unrelated regression model to investigate the impact of environmental regulations on the trade of forest product from 2002 to 2015. The results indicate that the stringent environmental regulations promoted the import but restricted the export of forest product in general. Specifically, the stringent environmental regulations stimulated the import but had an ambiguous impact on the export of the paper product. The stringent environmental regulations had also stimulated the import of wood product but inhibited the export. In contrast, wooden furniture had been affected minimally; only export got slightly negatively affected by environmental regulations. Recommendations for resource managers:

• Trade‐offs between economic growth and environmental regulations are needed to smoothly promote the forest product trade in China.
• Paper and wooden furniture product sectors are less likely to be affected by stringent environmental regulations, because high value‐added products could compensate for environmental costs.
• The wood product sector is more likely to be negatively affected by stringent environmental regulations because environmental costs could severely impact the competitiveness of low value‐added products.

     

Half-metallicity modulation of zigzag BC2N nanoribbons by transverse electric fields: A first principles study

We performed density functional theory calculations to investigate the electronic and magnetic properties of H-terminated zigzag BC₂N nanoribbons (ZBC₂NNRs) with the atoms arranged as B-C-N-C along zigzag lines. The ribbons can be classified into three groups according to the profiles of band structures and edge atoms: BN-BN, CC-CC and BN-CC. Among them, CC-CC and BN-CC ZBC₂NNRs behave magnetic ground states. The results show that the CC-CC ZBC₂NNR is an antiferromagnetic (AFM) semiconductor. Under the transverse electric field, the half-metallicity of 16-CC-CC ZBC₂NNR can be achieved with electric field in the range of $0.2～0.45$ VÅ^?1. Interestingly, the intrinsic half-metallicity exists in BN-CC ZBC₂NNRs when the ribbon width is smaller than ～29.2 Å. For larger ribbon width (～33.5 Å), the system could be converted from ferromagnetic metal to half-metals at a very low critical field of $E=0.02$ VÅ^?1. Meanwhile, it is also shown that the I–V characteristic of BN-BN ZBC₂NNRs shows a negative differential resistance (NDR) effect. These ample electronic and magnetic properties might open great opportunities for BC₂N materials in spintronics and nanoscale device in the future.     

Double dehydrogenation of carbocyclic β-dicarbonyl compounds:Koser's reagent can do what iodine(V) reagents can

Koser's reagent is found to be effective in the oxidative double dehydrogenation of various carbocyclic β-dicarbonyl compounds,which constitutes the first example on dehydrogenation reactivity of hypervalent iodine(Ⅲ) reagents for carbocyclic carbonyl compounds. DFT calculations reveal that the rate-determining step is the electrophilic addition of PhI+OH onto enolate of monodehydrogenated product.     

Notable shift of ultraviolet intensity on Sn-doped ZnO nanostructure fabricated by sol–gel method

Sn-doped ZnO (SZO) thin films are deposited by sol–gel dip-coating method with Sn content at 0 at.% and 1–15 at.% with an increment of 2 at.%. The structure and luminescence of the films are investigated. X-ray diffraction results indicate that all the SZO samples show preferential orientation along the (002) direction, and the scanning electron microscope exhibits that the surface morphology of the films change from nanoparticles to nanorods with increasing Sn concentration. X-ray photoelectron spectroscopy reveals that Sn exists as valence of +4 in the matrix. The photoluminescence peaks at 381 and 398 nm are observed in all the samples. The ratio of intensity of peak at 381 nm to that of peak at 398 nm differed markedly. The intensity of peak at 398 nm might be due to the response for the Sn atoms, while the intensity of peak at 381 nm is probably related to the quantum size effect.     

Spectroscopic fingerprints of valence and spin states in manganese oxides and fluorides

We performed a systematic study of soft X-ray absorption spectroscopy in various manganese oxides and fluorides. Both Mn L-edges and ligand (O and F) K-edges are presented and compared with each other. Despite the distinct crystal structure and covalent/ionic nature in different systems, the Mn-L spectra fingerprint the Mn valence and spin states through spectral lineshape and energy position consistently and evidently. The clear O- and F-K pre-edge features in our high resolution spectra enable a quantitative definition of the molecular orbital diagram with different Mn valence. In addition, while the binding energy difference of the O-1s core electrons leads to a small shift of the O-K leading edges between trivalent and quadrivalent manganese oxides, a significant edge shift, with an order of magnitude larger in energy, was found between divalent and trivalent compounds, which is attributed to the spin exchange stabilization of half-filled 3d system. This shift is much enhanced in the ionic fluoride system. This work provides the spectroscopic foundation for further studies of complicated Mn compounds.     

Resonantly pumped Q-switched Er:GdVO4 laser

We describe a Q-switched Er:GdVO₄ laser resonantly pumped by a MgO-doped periodically poled LiNbO₃ optical parametric oscillator （MgO: PPLN OPO） at 1536 nm. In continuous-wave lasing, the maximum output power is 1.14 W with an incident pump power of 4.7 W and a slope efficiency of 27%. In Q-switched operation, 1.1 mJ of output pulse energy is achieved at 200 Hz. The upper-state lifetime at different pulse repetition frequencies is also calculated.