A molecular docking simulation study on potent inhibitors against Rhizoctonia solani and Magnaporthe oryzae in rice: silver-tetrylene and bis-silver-tetrylene complexes vs. validamycin and tricyclazole pesticides

Structural Chemistry - Rice, well known as the most important staple food source worldwide, is highly susceptible to many infectious diseases, especially rice sheath blight caused by fungus...     

Can Tetrylone Act in a Similar Fashion to Tetrylene in Ni(CO)2 Complexes? A Theoretical Study based on a Comparison using DFT Calculations

A comparison was made to investigate the structures and bonding of nickel complex that carry tetrylone and tetrylene ligands [(CO)₂Ni‐{E(PH₃)₂}] ( Ni1E ) and [(CO)₂Ni‐{NHE_Me}] ( Ni2E ) (E = C to Pb) using quantum chemical calculations at the BP86 level with various basis sets (SVP, TZVPP, TZ2P+). The nature of the Ni–E bonds was analyzed with charge‐ and energy decomposition methods. The structures of tetrylone complexes Ni1E exhibit an interesting trend with the ligands E(PH₃)₂ are bonded in a tilted orientation relative to the fragment Ni(CO)₂. In contrast, the calculated equilibrium structures of complexes Ni2E exhibit the NHE_Me ligands (E = C to Sn) bonded in a head‐on way to the Ni(CO)₂ fragment, while the bending angle gives the strongest side‐on bonded ligand NHPb_Me when E = Pb. The interesting trend of the bond dissociation energy (BDE) is observed for the tetrylone, which has the same trend BDEs compared with tetrylene complexes. The EDA‐NOCV results indicate that the tetrylone ligands {E(PH₃)₂} in complexes are similar to the tetrylene ligands NHE_Me as strong σ‐donors and weak π‐acceptors. The BDEs calculated for the Ni–E bonds in Ni1E and Ni2E show that the effect of bulky ligands may obscure the intrinsic Ni–E bond strength. The bonding analysis shows that the tetrylone ligands in Ni1E may act in a similar fashion to the tetrylene ligands in Ni2E . All complexes Ni1E and Ni2E are suitable targets for synthesis.     

Catalytic C–H arylation of unactivated heteroaromatics with aryl halides by cobalt porphyrin

Direct C–H arylation of unactivated heteroaromatics with aryl halides catalyzed by cobalt porphyrin is reported. The reaction is proposed to go through a homolytic aromatic substitution reaction. The aryl radical is electrophilic and a SOMO–HOMO interaction is predominant in the aryl radical addition process.     

To the theory of variational method for Beltrami equations

We have constructed variations for classes of regular solutions of the degenerate Beltrami equation with constraints of the set-theoretic and integral types for the complex coefficient and, on this basis, proved the variational principles of maximum and other necessary conditions of extremum. Some applications to equations of mathematical physics are given.     

The determination of the parameters of sub- and supercritical extraction of plant raw materials

The extraction of biologically active substances by carbon dioxide from various plant raw materials (amaranth seeds, Sophora japonica flower buds, Stephania rotunda stems, and Stevia rebaudiana leaves) was studied at sub- and supercritical parameters. A laboratory unit for the extraction of plant raw materials by liquefied gases and supercritical fluids at 5–35 MPa pressures and 285–350 K temperatures was developed. The maximum yield of the extracted substances from plants specified was obtained at temperature and pressure exceeding the critical parameters of CO₂ (320–330 K, 28–30 MPa).     

On a problem posed by Orey and Pruitt related to the range of the N-parameter wiener process in R d

Let W ^(N,d) be the N-parameter Wiener process with values in R ^d .It is shown that the range of W^(N,d) is all of R^d when d<2N, answering a question raised earlier by Orey and Pruitt.     

韧性金属大变形拟流动角点理论及应用

本文提出韧性金属弹塑性大变形拟流动角点理论（ｑｕａｓｉ－ｆｌｏｗｃｏｒｎｅｒｔｈｅｏｒｙ）．该理论从塑性变形正交法则出发，将”模量衰减函数”及屈服面的尖点效应引入本构模型，从而实现了由正交法则本构模型向非正交法则本构模型以及从塑性加载向物理弹性却载的光滑过渡，使一般无角点各向异性硬化屈服函数与有角点硬化情形相结合成为可能．用于数值模拟各向异性金属薄板单向拉伸失稳与剪切带分析并与实验结果作比较，表明本文理论的有效性．     

Rank order statistics for time series models

Some invariance principles are obtained for the one-sample rank order statistics of a -mixing or strong mixing type time series. The estimation of the center of symmetry of the time series and tests for serial dependence are considered as applications.     

13,17,53,57-Tetraphenyl-13,17,53,57-tetrathio-3,7-dithia-1,5(1,5)-di(1,5-diaza-3,7-diphosphacyclooctana)-2,4,6,8(1,4)-tetrabenzenacyclooctaphane with an unusual conical-like conformation

1³,1⁷,5³,5⁷-tetraphenyl-1³,1⁷,5³,5⁷-tetrathio-3,7-dithia-1,5(1,5)-di(1,5-diaza-3,7-diphosphacyclooctana)-2,4,6,8(1,4)-tetrabenzenacyclooctaphane 2b was obtained by sulfurization of the corresponding macrocyclic tetraphosphine 1b. The structure of the inclusion complex of tetrasulfide 2b with DMF was investigated by the X-ray crystal structure analysis. A novel for this type of cyclophanes and relatively rare conical-like conformation of the macrocycle was found. A methyl group from one of the solvating DMF molecules penetrates the macrocyclic cavity of 2b from the side of the wider rim. According to quantum-chemical simulations, this may be the reason of the unusual conical conformation of 2b because the cavity of the macrocycles of this type is highly flexible. Electronic supplementary material The online version of this article (doi:) contains supplementary material, which is available to authorized users.