Synthesis,crystal structure and antifungal activity of a divalent cobalt(II) complex with uniconazole

Azole compounds have attracted commercial interest due to their high bactericidal and plant‐growth‐regulating activities. Uniconazole [or 1‐(4‐chlorophenyl)‐4,4‐dimethyl‐2‐(1H‐1,2,4‐triazol‐1‐yl)pent‐1‐en‐3‐ol] is a highly active 1,2,4‐triazole fungicide and plant‐growth regulator with low toxicity. The pharmacological and toxicological properties of many drugs are modified by the formation of their metal complexes. Therefore, there is much interest in exploiting the coordination chemistry of triazole pesticides and their potential application in agriculture. However, reports of complexes of uniconazole are rare. A new cobalt(II) complex of uniconazole, namely dichloridotetrakis[1‐(4‐chlorophenyl)‐4,4‐dimethyl‐2‐(1H‐1,2,4‐triazol‐1‐yl‐κN⁴)pent‐1‐en‐3‐ol]cobalt(II), [CoCl₂(C₁₅H₁₈ClN₃O)₄], was synthesized and structurally characterized by element analysis, IR spectrometry and X‐ray single‐crystal diffraction. The crystal structural analysis shows that the Co^II atom is located on the inversion centre and is coordinated by four uniconazole and two chloride ligands, forming a distorted octahedral geometry. The hydroxy groups of an uniconazole ligands of adjacent molecules form hydrogen bonds with the axial chloride ligands, resulting in one‐dimensional chains parallel to the a axis. The complex was analysed for its antifungal activity by the mycelial growth rate method. It was revealed that the antifungal effect of the title complex is more pronounced than the effect of fungicide uniconazole for Botryosphaeria ribis, Wheat gibberellic and Grape anthracnose.     

Absolute structure determination using CRYSTALS

A study of post‐refinement absolute structure determination using previously published data was carried out using the CRYSTALS software package. We show that absolute structure determination may be carried out optimally using the analyses available in CRYSTALS, and that it is not necessary to have the separate procedures absolute structure determination and no interest in absolute structure as proposed by Flack [Chimia (2014), 68 , 26–30].     

A novel self-locked energy absorbing system

Metallic thin-walled round tubes are widely used as energy absorption elements. However, lateral splash of the round tubes under impact loadings reduces the energy absorption efficiency and may cause secondary damage. Therefore, it is necessary to assemble and fasten round tubes together by boundary constraints and/or fasteners between tubes, which increases the time and labor cost and affects the mechanical performance of round tubes. In an effort to break through this limitation, a novel self-locked energy-absorbing system has been proposed in this paper. The proposed system is made up of thin-walled tubes with dumbbell-shaped cross section, which are specially designed to interlock with each other and thus provide lateral constraint under impact loadings. Both finite element simulations and impact experiment demonstrated that without boundary constraints or fasteners between tubes, the proposed self-locked energy-absorbing system can still effectively attenuate impact loads while the round tube systems fail to carry load due to the lateral splashing of tubes. Furthermore, the geometric design for a single dumbbell-shaped tube and the stacking arrangement for the system are discussed, and a general guideline on the structural design of the proposed self-locked energy absorbing system is provided.     

Identification,characterization and evolution of non-local quasi-Lagrangian structures in turbulence

The recent progress on non-local Lagrangian and quasi-Lagrangian structures in turbulence is reviewed. The quasi-Lagrangian structures, e.g., vortex surfaces in vis-cous flow, gas-liquid interfaces in multi-phase flow, and flame fronts in premixed combustion, can show essential Lagrangian following properties, but they are able to have topological changes in the temporal evolution. In addition, they can represent or influence the turbulent flow field. The challenges for the investigation of the non-local structures include their identification, characterization, and evolution. The improving understanding of the quasi-Lagrangian struc-tures is expected to be helpful to elucidate crucial dynamics and develop structure-based predictive models in turbulence.     

Micellar core-shell-type acrylic-polyurethane hybrid materials with self-polishing property

Abstract

Marine fouling can be a serious problem in the shipping industry, since it increases the surface roughness of the hull and hence its frictional resistance to its movement through water. Antifouling paint can be defined as preventing the attachment of marine organisms onto surfaces. However, the most commonly used antifouling coating which is the tributyltin-based self-polishing copolymer causes the severe pollution of marine environment. Ammonium salt-based paints include tertiary amines as biocides which have effective biocidal and biodegradable properties without accumulation in the sea environment. However, ammonium salt-based coatings were too sensitive to seawater and became swollen. In this study, polyurethane-acrylic copolymers were synthesized by radical polymerization. These hybrid materials were found to form core–shell structures in aqueous media. Synthesis and properties of copolymers were investigated by Fourier transform-infrared spectrometer, proton-nuclear magnetic resonance, transmission electron microscopy, and dynamic light scattering. The polishing rate of self-polishing copolymer was determined from the reduction in dry film thickness after artificial seawater immersion under a dynamic condition.     

优化MGM(1,n)模型及其应用研究

从最小二乘估计的适用条件出发,在建立MGM(1,n)模型前,先采用BoxCox变换对原始数据进行变换,以解决或缓解误差项的正态性偏离问题.首先,以模型拟合平均误差最小化为目标,建立非线性优化模型,在参数的置信区间内,应用PSO(Particle Swarm Optimization)算法求最优解.然后,应用求解得到的参数,建立优化MGM(1,n)模型.在实例分析中,将优化MGM(1,n)模型应用于深基坑围护结构变形预测,实验结果表明通过对原始数据做合适的Box-Cox变换,能够有效提高模型的拟合及预测精度,拓广多变量灰色预测模型的适用范围.     

A preliminary approach of dynamic identification of slender buildings by neuronal networks

The study of the dynamic behavior of slender masonry structures is usually related to the preservation of the historic heritage. This study, for bell towers and industrial masonry chimneys, is particularly relevant in areas with an important seismic hazard. The analysis of the dynamic behavior of masonry structures is particularly complex due to the multiple effects that can affect the variation of its main frequencies along the seasons of the year: temperature and humidity. Moreover, these dynamic properties also vary considerably in structures built in areas where land subsidence due to the variation of the phreatic level along the year is particularly evident: the stiffness of the soil–structure interaction also varies. This paper presents a study to evaluate the possibility of detecting the variation of groundwater level based on the readings obtained using accelerometers in different positions on the structure. To do this a general case study was considered: a 3D numerical model of a bellower. The variation of the phreatic level was evaluated between 0 and −20 m, and 81 cases studies were developed modifying the rigidity of the soil–structure interaction associated to a position of the phreatic level. To simulate the dispositions of accelerometers on a real construction, 16 points of the numerical model were selected along the structure to obtain modal displacements in two orthogonal directions. Through an adjustment by using neural networks, a good correlation has been observed between the predicted position of the water table and acceleration readings obtained from the numerical model. It is possible to conclude that with a discrete register of accelerations on the tower it is possible to predict the water table depth.     

Crystal structure of meso‐substituted pyrazolyl porphyrin complexes and their highly active catalyst for oxidation of alkylbenzenes

During the past few years, a great deal of effort has been devoted to the anchoring of catalytic oxidation. In this work, three new catalysts CuPp, MnPp and ZnPp by solvothermal methods with 5, 10, 15, 20‐tetrakis(4‐N‐pyrazolyl)‐phenyl porphyrin (H₂Pp) and the corresponding metal salts have been synthesized and structurally characterized. The single crystal structures determined by X‐ray diffraction show the bond distances of M‐N in porphyrin cores determined the conformation of porphyrin rings. We explored the catalytic activity of CoPp, CuPp, MnPp and ZnPp for oxidation of alkylbenzenes. The experimental results display these products exhibit high catalytic activities and selectivities for oxidation of ethylbenzene to acetophenone, and can be reused by filtration without appreciable decrease in catalytic activity and selectivity.     

An integrative in silico approach to the structure of Omp33-36 in Acinetobacter baumannii

Omp33-36 in A. baumannii, a bacterium causing serious nosocomial infections, is a virulence factor associated with the pathogen metabolic fitness as well as its adherence and invasion to human epithelial cells. This protein is also involved in interaction of the bacteria with host cells by binding to fibronectin. Moreover, Omp33-36 renders cytotoxicity to A. baumannii in addition to inducing apoptosis and modulation of autophagy. In the present study, an integrated strategy is launched to pierce into the 3D structure of Omp33-36 protein. The signal peptide within the sequence was determined, then, topology as well as secondary and tertiary structures of the protein were predicted. The mature protein assigned as a 14-stranded barrel in which residues 1–19 is removed as signal peptide. The obtained 3D models were evaluated in terms of quality; and then, served as queries to find similar protein structures. The hits were analyzed regarding topology among which 14-stranded were considered. The most qualified model was refined and then its sequence aligned to its counterpart similar structure protein (CymA from Klebsiella oxytoca). The determined structure of Omp33-36 could justify its porin function and carbapenem-resistance associated with the loss of this protein.