1–D Framework l-arginine zinc(II) units bridged by oxalate: synthesis,structure, properties,and theoretical studies

We synthesized a l-arginine containing Zn²⁺ complex and oxalate ions. {[Zn₂(l-Arg)₂(ox)₂]·8H₂O}_n (1) (l-Arg =l-arginine, ox = oxalate) crystallize in the monoclinic space group P2₁ with a = 8.979(2), b = 9.840(2) (Å), c = 18.509(3) (Å), β = 95.58(3) (Å), V = 1627.6(6) ų, and Z = 2. The zinc centers are six-coordinate via one l-arginine zwitterion and two bridging oxalates. The binuclear [Zn₂(l-Arg)₂(ox)₂] units are linked via oxalate and form 1-D “stair-like” linear chains. The complex was characterized using FT-IR, FT-Raman, UV–vis spectroscopy, and thermal analysis techniques, as well as DFT methods. Electronic bands above 31,000 cm^?1 originate in ^1,3A_u (n→π*) transitions within oxalate ions. Theoretical studies were performed for the model compound {[Zn(l-Arg)(Hox)₂]·4H₂O} using the fragment of the crystallographic structure of 1. The interaction energy (ΔE) values for l-arginine and two oxalate ions are comparable at -145 kcal mol^?1. Natural bond orbital (NBO) analysis of the electronic structure and bonding is also discussed.     

Calculations of Energy-Loss Function for 26 Materials

We present a fitting calculation of energy-loss function for 26 bulk materials, including 18 pure elements (Ag, Al, Au, C, Co, Cs, Cu, Er, Fe, Ge, Mg, Mo, Nb, Ni, Pd, Pt, Si, Te) and 8 compounds (AgCl, Al₂O₃, AlAs, CdS, SiO₂, ZnS, ZnSe, ZnTe) for application to surface electron spectroscopy analysis. The experimental energy-loss function, which is derived from measured optical data, is fitted into a finite sum of formula based on the Drude-Lindhard dielectric model. By checking the oscillator strength-sum and perfectscreening-sum rules, we have validated the high accuracy of the fitting results. Furthermore, based on the fitted parameters, the simulated reflection electron energy-loss spectroscopy (REELS) spectrum shows a good agreement with experiment. The calculated fitting parameters of energy loss function are stored in an open and online database at http://micro.ustc.edu.cn/ELF/ELF.html.     

Hierarchical NiCo2S4 Nanotube@NiCo2S4 Nanosheet Arrays on Ni Foam for High‐Performance Supercapacitors

Hierarchical NiCo₂S₄ nanotube@NiCo₂S₄ nanosheet arrays on Ni foam have been successfully synthesized. Owing to the unique hierarchical structure, enhanced capacitive performance can be attained. A specific capacitance up to 4.38 F cm^?2 is attained at 5 mA cm^?2, which is much higher than the specific capacitance values of NiCo₂O₄ nanosheet arrays, NiCo₂S₄ nanosheet arrays and NiCo₂S₄ nanotube arrays on Ni foam. The hierarchical NiCo₂S₄ nanostructure shows superior cycling stability; after 5000 cycles, the specific capacitance still maintains 3.5 F cm^?2. In addition, through the morphology and crystal structure measurement after cycling stability test, it is found that the NiCo₂S₄ electroactive materials are gradually corroded; however, the NiCo₂S₄ phase can still be well‐maintained. Our results show that hierarchical NiCo₂S₄ nanostructures are suitable electroactive materials for high performance supercapacitors.     

Partial least squares model and design of experiments toward the analysis of the metabolome of Jatropha gossypifolia leaves: Extraction and chromatographic fingerprint optimization

A major challenge in metabolomic studies is how to extract and analyze an entire metabolome. So far, no single method was able to clearly complete this task in an efficient and reproducible way. In this work we proposed a sequential strategy for the extraction and chromatographic separation of metabolites from leaves Jatropha gossypifolia using a design of experiments and partial least square model. The effect of 14 different solvents on extraction process was evaluated and an optimized separation condition on liquid chromatography was estimated considering mobile phase composition and analysis time. The initial conditions of extraction using methanol and separation in 30 min between 5 and 100% water/methanol (1:1 v/v) with 0.1% of acetic acid, 20 μL sample volume, 3.0 mL min^?1 flow rate and 25°C column temperature led to 107 chromatographic peaks. After the optimization strategy using i‐propanol/chloroform (1:1 v/v) for extraction, linear gradient elution of 60 min between 5 and 100% water/(acetonitrile/methanol 68:32 v/v with 0.1% of acetic acid), 30 μL sample volume, 2.0 mL min^?1 flow rate, and 30°C column temperature, we detected 140 chromatographic peaks, 30.84% more peaks compared to initial method. This is a reliable strategy using a limited number of experiments for metabolomics protocols.     

Equivariant Hirzebruch class for singular varieties

We develop an equivariant version of the Hirzebruch class for singular varieties. When the group acting is a torus we apply localization theorem of Atiyah–Bott and Berline–Vergne. The localized Hirzebruch class is an invariant of a singularity germ. The singularities of toric varieties and Schubert varieties are of special interest. We prove certain positivity results for simplicial toric varieties. The positivity for Schubert varieties is illustrated by many examples, but it remains mysterious.     

Brasiliensic and isobrasiliensic acids: isolation from Calophyllum brasiliense Cambess. and anti-Helicobacter pylori activity

The occurrence of chromanone derivatives has been noticed as a distinctive feature of the genus Calophyllum (Calophyllaceae). Previous studies have demonstrated that the extract of the stem bark of Calophyllum brasiliense and its chromanone-rich fractions show anti-ulcer activity in murine gastric ulcer models. In this work, brasiliensic and isobrasiliensic acids, the two main compounds of the n-hexane extract of the stem bark extract of C. brasiliense, were isolated by flash chromatography using silica gel impregnated with silver nitrate and their structures were elucidated by NMR techniques and mass spectrometry. ¹³C NMR data is available for the first time for both compounds. Brasiliensic and isobrasiliensic acids showed good in vitro bacteriostatic activity against Helicobacter pylori, and are responsible, at least in part, for the bacteriostatic anti-H. pylori activity of the n-hexane extract of the stem bark of C. brasiliense.     

The time discretization in classes of integro‐differential equations with completely monotonic kernels: Weighted asymptotic convergence

We consider the time discretization for the solution of the equation with . Here, the operators L_j are densely defined positive self‐adjoint linear operator on a Hilbert space H and have spectral decompositions with respect to a common resolution of the identity in H . The kernel functions , are assumed to be completely monotonic on (0,∞) and locally integrable, but not constant. The considered time discretization method comes from [Da Xu, Science China Mathematics 56 (2013), 395–424], where the backward Euler method is combined with order one convolution quadrature for approximating the integral term. In this article, the convergence properties of the time discretization are given in the weighted and norm, where ρ is a given weighted function. Numerical experiments show the theoretical results. © 2015 Wiley Periodicals, Inc. Numer Methods Partial Differential Eq 32: 896–935, 2016     

三元异质结构Ag-Bi2MoO6/BiPO4光催化剂高效降解苯酚红

多组分复合体系有利于电荷的有效分离,减少电子空穴对的复合几率。通过低温液相法首次合成Ag-Bi₂MoO₆/BiPO₄三元异质结构光催化剂。利用XRD、SEM、EDX及XPS等技术对样品进行了表征。结果表明,Ag纳米粒子光照积累在Bi₂MoO₆/BiPO₄的表面,通过表面等离子共振增加对可见光的吸收,同时作为电子受体促进了光生电子的转移。Ag、BiPO₄和Bi₂MoO₆形成三元异质结构有效地抑制了光生电子空穴对的复合。Ag-Bi₂MoO₆/BiPO₄表现出优异的光催化性能,其光催化活性较BiPO₄、Bi₂MoO₆和Bi₂MoO₆/BiPO₄样品有较大提高。并且对Ag-Bi₂MoO₆/BiPO₄三元异质结构的光催化机制进行了讨论。光催化过程中反应活性物种捕获实验结果表明h⁺和O₂^·-是主要的活性基团.     

On three-electron bonds and hydrogen bonds in the open-shell complexes [H2X2]+ for X = F, Cl, and Br

The [H2X2]+ (X = Cl, Br) formula could refer to two possible stable structures, namely, the hydrogen-bonded complex and the three-electron-bonded one. In contrary to the results published by other authors, we claim that for the F-type structures the hydrogen-bonded form is the only possible one and the [HFFH]+ complex is an artifact as its wave function is unstable. For all analyzed molecules, the IR anharmonic spectra have been simulated, which enabled a deeper analysis of other authors' published results of IR low-temperature matrix experiments. Topological atoms in molecules and electron localization function investigations have revealed that the nature of the bond in three-electron-bonded structures is similar to the covalent-depleted one in F2 or HOO molecules, but the effect of removing electrons from the bond area is stronger.     

Sesquiterpene lactones-based classification of the family asteraceae using neural networks and k-nearest neighbors

In a recent publication we described the application of an unsupervised learning method using self-organizing maps to the separation of three tribes and seven subtribes of the plant family Asteraceae based on a set of sesquiterpene lactones (STLs) isolated from individual species. In the present work, two different structure representations--atom counts (2D) and radial distribution function (RDF) (3D)--and two supervised classification methods--counterpropagation neural networks and k-nearest neighbors (k-NN)--were used to predict the tribe in which a given STL occurs. The data set was extended from 144 to 921 STLs, and the Asteraceae tribes were augmented from three to seven. The k-NN classifier with k = 1 showed the best performance, while the RDF code outperformed the atom counts. The quality of the obtained model was assessed with two test sets, which exemplified two possible applications: (1) finding a plant source for a desired compound and (2) based on a plant species chemical profile (STLs): (a) study the relationship between the current taxonomic classification and plant's chemistry and (b) assign a species to a tribe by majority vote. In addition, the problem of defining the applicability domain of the models was assessed by means of two different approaches-principal component analysis combined with Hotelling T2 statistic and an a posteriori probability-based rule.