Wet-Chemical Synthesis and Optical Property of ZnSe Nanowires by Ag₂Se-Catalyzed Growth Mechanism

High-quality II-VI semiconductor ZnSe nanowires were facilely prepared in the oleic acid and oleylamine mixed solution at low temperatures of 130°C-200°C through an Ag2Se-catalyzed growth mechanism. Oleylamine served as an effective reducing agent and a surfactant in the synthesis. Many of the resultant nanowires were terminated by an Ag2Se catalyst particle at one of their ends, confirming that the nanowire growth followed a catalytic mechanism. The crystal structure of Ag2Se catalyst was examined, which exhibited a metastable tetragonal phase, not the common orthorhombic phase. Meanwhile, the optical properties of as-synthesized ZnSe nanowire solid powder were evaluated by the UV-Visible diffuse reflectance and photoluminescence spectroscopy and a significant blue shift was observed compared to the bulk ZnSe with a band gap of 2.7 eV. This work would provide an alternative and effective catalytic route for the preparation of one-dimensional (1D) nanostructures of ZnSe and other metal selenides.

One-Step Seedless and Catalyst—Free Growth of Hierarchical ZnO Film Promising for Photoelectrochemical Application

A facile one-step method was developed for the fabrication of hierarchical ZnO film on substrate. Neither seed nor catalyst layer is necessary for the growth of hierarchical ZnO film. Three kinds of nucleation process were found, and the influences of growth time, growth electrolyte, growth temperature on the morphology of ZnO film were evaluated. Hierarchical ZnO film can absorb more than 97% of incident photons with wavelength shorter than 380 nm. Such hierarchical ZnO film would be a promising scaffold for photoelectrochemical application.

3D-QSAR Studies on the Anti-tumor Activity of N-Aryl-salicylamide Derivatives

In the present work,comparative molecular field analysis(CoMFA)techniques were used to perform three-dimensional quantitative structure-activity relationship(3D-QSAR)studies on the anti-tumor activity(pHi,i=1,2,3,4)of N-aryl-salicylamide derivatives against four cancer cell lines,including A549,MCF-7,SGC-7901,and Bel-7402.12 compounds were randomly selected as the training set to establish the prediction models,which were verified by the test set of 5 compounds containing template molecule.The contributions of steric and electrostatic fields to pH1,pH2,pH3,and pH4 were 23.8% and 76.2%,20.1% and 79.9%,18.7% and 81.3%,and 14.3%and 85.7%,respectively.The cross-validation(Rcv 2)and non-cross-validation coefficients(R2)were 0.826 and 0.963 for pH1,0.867 and 0.974 for pH2,0.941 and 0.989 for pH3,and 0.797 and 0.961 for pH4,respectively.The CoMFA models were then used to predict the activities of the compounds,and it was found that the models had strong stability and good predictability.Based on the CoMFA contour maps,some key structural factors responsible for the anticancer activity of the series of compounds were revealed.The results provide some useful theoretical references for understanding the mechanism of action,designing new N-aryl-salicylamide derivatives with high anti-tumor activity,and predicting their activities.

Linear QSAR Regression Models for the Prediction of Bioconcentration Factors of Chloroanilines in Fish by Density Functional Theory

Density functional theory（DFT）-B3LYP level with the 6-311G＊＊（d,p） basis set was used to calculate a set of molecular quantum chemical descriptors of 12 chloroanilines. Quantitative structure-activity relationship（QSAR） models of the bioconcentration factors（BCF） of the anilines in fish were established using some of the following calculated descriptors： EHOMO, ENHOMO, ELUMO, ENLUMO, ΔE1（= ELUMO- EHOMO）, ΔE2（= ENLUMO- ENHOMO）, dipole moment（μ）, molecular volume（V）, vibrational energy of 0 K（Ev）, thermodynamic energy（E）, heat capacity（Cv）, entropy（Sm） and the charge of benzene ring（Qph）. Using the variable selection and leaps-and-bounds regression, the quantum chemical descriptors derived directly from the molecular structures were employed to develop a linear QSAR model between the bioconcentration factors（BCF） and two descriptors（Sm, ENHOMO） of 12 chloroanilines. Statistically, the most significant one is a two-parameter linear equation with the correlation coefficient（R^2） of 0.981 and cross-validated correlation coefficient（Rcv^2） of 0.967. The established QSAR model has good stability and predictability based on the results from Rcv2 of leave-one-out cross-validation, AIC, FIT and tα/2. The quantum chemical analyses were performed from two aspects of frontier molecular orbital and entropy. The results show that two structural describers are crucial to the bioconcentration activity of chloroanilines.

QSAR Studies on the Inhibitory Activityof Levofloxacin-thiadiazole HDACi Conjugates to Histone Deacetylases

A molecular electronegativity distance vector(M)based on 13 atomic types has been used to describe the structures of 19 conjugates(LHCc)of levofloxacin-thiadiazole HDAC inhibitor(HDACi)and related inhibitory activities(pH,i=1,2,6)of LHCc against histone deacetylases(HDACs,such as HDAC1,HDAC2 and HDAC6).The quantitative structure-activity relationships(QSAR)were established by using leaps-and-bounds regression analysis for the inhibitory activities(pH)of 19 above compounds to HDAC1,HDAC2 and HDAC6 along with M.The correlation coefficients(R~2)and the leave-one-out(LOO)cross validation Rfor the pH,pHand pHmodels were 0.976 and 0.949;0.985 and 0.977;0.976 and 0.932,respectively.The QSAR models had favorable correlations,as well as robustness and good prediction capability by R~2,F,R~2,A,Fand Vtests.Validated by using 3876 training sets,the models have good external prediction ability.The results indicate that the molecular structural units:–CH–(g=1,2),–NH,–OH,=O,–O–and–S–are the main factors which can affect the inhibitory activity of pH,pHas well as pHbioactivities of these compounds directly.Accordingly,the main interactions between HDACs inhibitor and HDACs are hydrophobic interaction,hydrogen bond,and coordination with Znto form compounds,which is consistent with the results in reports.

QSAR Study of the Action Strength of DOM of Phenyl-isopropyl-amine Dopes Using MLR and BP-ANN

Based on Hall et al. electrotopological state indices（EK） of atom types, two quantitative structure-activity relationship（QSAR） models were developed to estimate and predict the action strength（W） of D（OM）（dimethoxy-methyl-amphetamine） for 18 phenyl-isopropyl-amine dopes（PPAD） through linear method（multiple linear regression, MLR） and non-linear method（Back propagation artificial neural network, BP-ANN）. On the basis of EK, the optimal three-parameter（E14, E9, E7） QSAR model of W for 18 PPAD was constructed. The traditional correlation coefficient（R^2） and cross-validation correlation coefficient（Rcv^2） are 0.878 and 0.815, respectively. The result demonstrates that the model is highly reliable（from the point of view of statistics） and has good predictive ability by using R^2, Rcv^2, VIF, FIT, AIC and F tests. Form the three parameters of the model, it is known that the dominant influence factors of inhibited activity are the molecular structure fragments： =CH–（secondary carbon）, =C〈（tertiary carbon atom） in aromatic ring and –O–（phenol ether bond）. The results showed that the structure parameters E14, E9 and E7 have good rationality and efficiency for the W of phenyl-isopropyl-amine dope（PPAD） analogues. A BP-ANN with 3-3-1 architecture was generated by using three electrotopological state index descriptors（E14, E9, E7） appearing in the MLR model, the above descriptors were inputs and its output was action strength（W）. The nonlinear BP-ANN model has better predictive ability compared to the linear MLR model with R^2 and Rcv^2 of leave-one-out（LOO） to be 0.995 and 0.994, respectively. The regression method gave support to the neural network with physical explanation, which offers a more accurate model for QSAR. Those models can be used in the rational design of higher stimulating extent PPAD, which provide meaningful reference information to improve the detection methods of PPAD.

Microwave assisted liquefaction of wheat straw alkali lignin for the production of monophenolic compounds

The microwave assisted liquefaction process of wheat straw alkali lignin was investigated to obtain monophenolic compounds as the precursor of bio-fuel. It is found that the total yield of monophenolic compounds is significantly improved under microwave irradiation, reaching 15.77% under a relatively mild liquefaction condition of 10 wt% H2SO4 as the catalyst, 10 wt% phenol as the hydrogen-donor reagent at 120 ℃ for 40 rain. Compared with conventional thermal liquefaction process, microwave irradiation promotes the cleavage of C-C bonds, which gives an extra 29% of Caryl-Cα bond cleavage, and increases the yield of monophenolic compounds from 0.92% to 13.61% under the same conditions. The excessive temperature and prolonged time under microwave irradiation will promote the recondensation of degraded lignin fragments, so the key to obtain high yield of monophenolic compounds is to avoid the recondensation reaction. The selected solid catalyst promotes the dissociation of methoxy groups, and the addition of phenol into liquefaction can only slightly improve the yield of monophencolic compounds.

Synthesis and Crystal Structure of the First Complex Derived from a Quinolyl Substituted 1,2,4-Triazole

A new quinolyl substituted 1,2,4-triazole, 3-（p-methylphenyl）-4-phenyl-5-（2- quinolyl）-1,2,4-triazole （L） and its iron（II） complex cis-[FeLE（NCS）2] （1）, have been successfully synthesized and characterized by single-crystal X-ray diffraction. Both L and 1.Me2CO crystallize in monoclinic system but with different space groups： P21/c for L and C2/c for I.Me2CO. The L molecule is nonplanar and intermolecular C-H...N hydrogen bonds link two L molecules to form a dimer, which is further connected by intermolecular C-H...π interactions to produce 1D chains along the c axis. In complex 1-Me2CO, the iron（II） cation lies in a distorted octahedral environment with two cis-disposed NCS- ions. The L ligand coordinates via one triazole nitrogen and the quinolyl nitrogen. There is an intermolecular offset face-to-face π...π stacking interaction in the crystal packing of 1-Me2CO. 1 is the first complex with a quinolyl substituted 1,2,4-triazole.

In vitro prebiotic effects of seaweed polysaccharides

Although prebiotic activities of alginate and agar oligosaccharides isolated from seaweeds have been reported, it remains unknown whether seaweed polysaccharides have prebiotic activity. In this study, we isolated polysaccharides from four species of seaweeds, such as Grateloupia fi licina(GFP), Eucheuma spinosum(ESP), Ulva pertusa(UPP), and A scophyllum nodosum(ANP), and characterized their structures and prebiotic ef fects in vitro. The results showed that these polysaccharides were dif ferent in total sugar and sulfate contents as well as monosaccharide composition. GFP and ESP significantly promoted bifi dobacterium proliferation and 0.1% ESP and 0.4% GFP resulted in the highest proliferation rates of beneficial bacteria, whereas UPP and ANP inhibited the growth of beneficial bacteria at all tested concentrations(0.1%–0.5%). The different behaviors of the four seaweed-originated polysaccharides might be refl ected by differences in monosaccharide composition and structure. Therefore, polysaccharides isolated from GFP and ESP could be utilized as prebiotics. However, more studies must be carried out in vivo.

Bonding of Hydroxyl and Epoxy Groups on Graphene:Insights from Density Functional Calculations

Density functional theory and GGA-PW91 exchange correlation function were performed to simulate the bonding behavior of hydroxyl and epoxy groups on the graphene surface. We compared the different binding energies for two epoxy groups, as well as one hydroxyl group and one epoxy group on all possible positions within a 6-fold ring, respectively. The calculated results suggest that two oxygen-containing groups always tend to bind with the neighboring carbon atoms at the opposite sides. Moreover, two hydroxyl groups on the meta position are unstable, and one of the hydroxyl groups easily migrates to the para position. In contrast to the disperse arrangement, the aggregation of multiply hydroxyl groups largely enhances the binding energy of every hydroxyl group. It is worth noting that the binding sites and hydrogen bonds play an important role in stability. Our work further points out the number of oxygen-containing groups and the location of oxide region largely influence the electronic properties of graphene oxide.

Reaction Kinetics of Trans-Sobrerol and 8-p-Menthen-1,2-diol with Hydroxyl Radical in Aqueous Solution： A Combined Experimental and Theoretical Study

Trans-sobrerol (哭泣) 并且 8-p-menthen-1,2-diol (Limo-diol ) 分别地是在 -pinene 和柠檬油精的大气的氧化的主要产品。因为他们的低轻快，他们在空气多半联系更多到液体粒子，在他们由大气的氧化剂服从于水的阶段氧化的地方。在这个工作，通过试验性、理论的学习，我们首先提供率常数哭泣并且 Limo-diol 与氢氧根基一起反应(瀠票楳慣? 畱湡楴楴獥椠 ? 扯慴湩摥戠 ? 桴 ? 畮敭楲慣? 楳畭慬楴湯。

Proteomic analysis of salt and osmotic-drought stress in alfalfa seedlings

Alfalfa is widely grown and is one of the most important forage crops in the world, but its growth and biomass production are markedly reduced under salt and drought stress, particularly during the early seedling stage. To identify the mechanisms behind salt and drought responsiveness at the alfalfa seedling stage, the proteins expressed were analyzed under no-treatment, 200 mol L–1 Na Cl and 180 g L–1 PEG treatment conditions during the seedling stage. Out of more than 800 protein spots detected on two-dimensional electrophoresis（2-DE） g els, 35 proteins showed statistically significant responses（P〈0.05） to Na Cl and PEG stress, which were selected for tandem mass spectrometric identification, owing to their good resolution and abundance levels, and 32 proteins were positively identified. The identified proteins were divided into seven functional categories： photosynthetic metabolism, protein biosynthesis, folding and assembly, carbohydrate metabolism-associated proteins, stress defense related protein, metabolism of nucleic acid, other function categories and unknown proteins. Our results suggested that these proteins may play roles in alfalfa adaptation to salt and drought stress. Further study of these proteins will provide insights into the molecular mechanisms of abiotic stress and the discovery of new candidate markers in alfalfa.

Syntheses, Crystal Structures and Antimicrobial Activities of Vanadium(V) Complexes with Similar Tridentate Hydrazone Ligands

Two hydrazone ligands （E）-N＇-（2-hydroxy-5-methoxybenzylidene）-2-hydroxybenzo- hydrazide （HLa） and （E）-N＇-（3,5-dichloro-2- hydroxybenzylidene）-4-methoxybenzohydrazide （HLb） were prepared and characterized by IR, UV-Vis and 1H NMR spectra. Based on the hydrazone ligands, two new structurally similar vanadium（V） complexes, [VOLaL].CH3OH （1） and [vOLbL] （2）, where L is the monoanionic form of benzohydroxamic acid （HL）, were prepared and characterized by IR and UV-Vis spectra, and single-crystal X-ray diffraction. Complex 1 crystallizes as the monoclinic space group P21/n, with a = 7.5208（10）, b = 15.490（2）, c = 20.8929（18） A, β = 96.373（2）°, V = 2418.9（5） A3, Z = 4, R = 0.0831, wR = 0.2607 and GOOF = 1.061. Complex 2 crystallizes as the monoclinic space group P21/c, with a = 11.8577（18）, b = 16.468（2）, c = 12.2288（18） A, β = 106.064（2）°, V= 2294.7（6） A3, Z = 4, R= 0.0741, wR= 0.1745 and GOOF= 1.014. X-ray analysis indicates that the complexes are mononuclear vanadium （V） species, with the V atoms located in the octahedral coordination. The hydrazone ligands and the complexes were evaluated for their antibacterial （Bacillus subtilis, Staphylococcus aureus, Escherichia coli, and Pseudomonas fluorescence） and antifungal （Candida albicans and Aspergillus niger） activities by MTT （3-（4,5-dimethylthiazol-2-yl）-2,5-diphenyl tetrazolium bromide） method.

Advances in Research of Acanthopanax trifoliatus( L. ) Merr

Acanthopanax trifoliatus( L.) Merr is a common traditional Chinese herbal medicine in central and southern regions of China. It has high medicinal and edible value and mainly contains flavonoids,polysaccharides,saponins and volatile components. Its active extracts have antioxidant,anti-inflammatory,anti-fatigue,and analgesic effects. From the biological characteristics,effective chemical components,extraction methods,cultivation techniques,pharmacological effects,toxicological activities,and product development status,this paper reviewed in detail the research status of A. trifoliatus in China and abroad,to provide a scientific basis for in-depth research and development,and utilization of A. trifoliatus.

Synthesis and Crystal Structure of(E)-Ethyl 2-(5-(3-methyl-2-butenyloxy)-2-(3-(4-(3-methyl-2-butenyloxy)phenyl)acryloyl)phenoxy)acetate

The title compound,（E）-ethyl 2-（5-（3-methyl-2-butenyloxy）-2-（3-（4-（3-methyl-2-butenyloxy）phenyl） acryloyl） phenoxy）acetate（1）,has been synthesized and characterized by FT-IR and 1H-NMR spectroscopy,ESI-MS,and X-ray single-crystal diffraction.FT-IR,1H-NMR and ESI-MS confirm the functional groups,particularly the ethyl groups in the ester moiety,of the compound.The single-crystal X-ray diffraction has revealed a monoclinic structure,space group P21/n with a = 14.6832（14）,b = 7.7581（7）,c = 23.075（2）,β = 101.670（2）o,V = 2574.2（4） ？3,Z = 4,Dc = 1.235 g/cm,μ = 0.085 mm-1,and F（000） = 1024.The skeleton of chalcone in the molecular structure is coplanar.

Mono-lacunary PrIII-Polyoxotungstate: Epoxidation of Alkenes with Unusual Selectivity

The utilization of polyoxometalates （POMs） or their derivatives as homogeneous or heterogeneous catalysts in alkene epoxidation is a subject of considerable research activity[1]. The limitation to the use of POMs in these catalytic reactions is either their relatively low selectivity in epoxide formation or applicability for a rather limited type of alkenes. Therefore, it would be beneficial if the catalysts bear high selectivity for epoxidation and are applicable for a rather wide variety of alkenes, which is desirable in industrial processes and also vital for the selection of an ideal catalyst[2]. In search for an efficient and practical epoxidation method to utilize aqueous H2O2 as terminal oxidant, we focus on the rare-earth complexes with lacunary POM ligands.

Synthesis and Characterization of Poly(N-Hexyl-2, 7-di(2-(4-hexylthiophene)carbazole)

One conjugated polymer consisting of carbazole and 3-hexylthiophene moiety, poly(N-Hexyl-2,7-di(2-(4-hexylthiophene)carbazole)(PNDC), has been synthesized by ferric chloride oxidative polymerization. The monomer N-Hexyl-2,7-di(2-(4-hexylthiophene)carbazole was synthesized and characterized by IR, 1H-NMR, 13C-NMR and MS. UV-vis absorption spectrum, fluorescence spectrum, photoluminescence spectrum and electrochemical properties of the polymer were investigated. Polymer PNDC shows maximum peak appearing at 394 nm in UV-vis absorption spectrum, strongest fluorescence-emission at 482 nm in fluorescence spectrum and maximum emission peak at 492 nm in photoluminescence spectrum. The band-gap(Eg), HOMO energy(EHOMO), and LUMO energy(ELUMO) of the polymer were obtained as 2.58,-5.32, and-2.74 e V, respectively.

Preparation of TiO2 Nanocrystals/Graphene Composite and Its Photocatalytic Performance

TiO2 nanocrystals/graphene (TiO2/GR ) 合成被作为先锋联合絮凝和热水的减小技术使用石墨氧化物和 TiO2 胶体准备。获得的材料被扫描电子显微镜学，转变电子显微镜学， X 光检查衍射， N2 吸附解吸附作用，和紫外可见的弥漫的光谱学检验。结果建议有大约 15 nm 的直径的 TiO2 nanocrystals 的存在阻止 GR nanosheets 凝块。由于 GR nanosheets 上的 TiO2 nanocrystals 的一致分发， TiO2/GR 合成展览在可见区域，到甲又蓝色的更高的吸附能力和与纯 TiO2 相比的费用分离和交通的更高的效率的更强壮的轻吸收。而且，与 30% 的一个 GR 内容合成的 TiO2/GR 比纯 TiO2 和商业 P25 的从水显示出 MB 的更高的 photocatalytic 移动效率在下面紫外并且日光照耀。

Measurement and calculation of solubility of quinine in supercritical carbon dioxide

Solubility of quinine in supercritical carbon dioxide(SCCO_2) was experimentally measured in the pressure range of 8 to 24 MPa, at three constant temperatures: 308.15 K, 318.15 K and 328.15 K. Measurement was carried out in a semi-dynamic system. Experimental data were correlated by iso-fugacity model(based on cubic equations of state, CEOS), Modified Mendez–Santiago–Teja(MST) and Modified Bartle semi-empirical models. Two cubic equations of state: Peng–Robinson(PR) and Dashtizadeh–Pazuki–Ghotbi–Taghikhani(DPTG) were adopted for calculation of equilibrium parameters in CEOS modeling. Interaction coefficients(k_(ij)& l_(ij)) of van der Waals(vdW) mixing rules were considered as the correlation parameters in CEOS-based modeling and their contribution to the accuracy of model was investigated. Average Absolute Relative Deviation(AARD) between correlated and experimental data was calculated and compared as the index of validity and accuracy for different modeling systems. In this basis it was realized that the semi-empirical equations especially Modified MST can accurately support the theoretical studies on phase equilibrium behavior of quinine–SCCO_2 media. Among the cubic equations of state DPGT within two-parametric vd W mixing rules provided the best data fitting and PR within one-parametric vd W mixing rules demonstrated the highest deviation respecting to the experimental data. Overall, in each individual modeling system the best fitting was observed on the data points attained at 318 K, which could be perhaps due to the moderate thermodynamic state of supercritical phase.

Synthesis and Characterization of Polythiophenes Bearing Diphenyl Groups in the Conjugated Chain

4,4＇-dibromo-2-nitro-biphenyl and 4,4＇-dibromo-2,3＇-dinitro-biphenyl have been synthesized via nitration reaction with 4,4＇-dibromobiphenyl as the raw material. Three novel thiophene derivatives, 4, 4＇-di（4-hexyl-thiophen-2-yl）biphenyl, 4,4＇-di（4-hexyl-thiophen-2-yl）-2- nitro-biphenyl and 4,4＇-di（4- hexyl-thiophen-2-yl）-2,3＇-dinitrobiphenyl were synthesized through Stille coupling reaction, followed by polymerization in the presence of FeC13, respectively. UV-vis absorption spectra, fluorescence spectra, photoluminescence spectra and electrochemical properties of the polymers were investigated. And the band-gap （Eg）, HOMO orbital energy （EHCMO）, and LUMO orbital energy （EUJMO） of the polymers were calculated. Among the polymers, polymer PBTN and PBTD show lower band-gap （2.67 and 2.63 eV）, lower HOMO energy level （-5.38 and -5.4 eV） and broader wavelength （432 and 438 nm） than that of polymer PBTB （2.69 eV, -5.36 eV and 424 nm） with incorporation of one nitro group or two nitro groups in the main chain, respectively.