(2‐Aminopyrimidine‐κN1)aqua(pyridine‐2,6‐dicarboxylato‐κ3O2,N,O6)copper(II): X‐ray and DFT calculated structure

In the title compound, [Cu(C₇H₃N₂O₄)(C₄H₅N₂)(H₂O)], (I), pyridine‐2,6‐dicarboxylate (pydc²⁻), 2‐aminopyrimidine and aqua ligands coordinate the Cu^II centre through two N atoms, two carboxylate O atoms and one water O atom, respectively, to give a nominally distorted square‐pyramidal coordination geometry, a common arrangement for copper complexes containing the pydc²⁻ ligand. Because of the presence of Cu...X_bridged contacts (X = N or O) between adjacent molecules in the crystal structures of (I) and three analogous previously reported compounds, and the corresponding uncertainty about the effective coordination number of the Cu^II centre, density functional theory (DFT) calculations were used to elucidate the degree of covalency in these contacts. The calculated Wiberg and Mayer bond‐order indices reveal that the Cu...O contact can be considered as a coordination bond, whereas the amine group forming a Cu...N contact is not an effective participant in the coordination environment.     

Solving multi-period interdiction via generalized Bender’s decomposition

This paper considers a novel formulation of the multi-period network interdiction problem. In this model, delivery of the maximum flow as well as the act of interdiction happens over several periods, while the budget of resource for interdiction is limit. It is assumed that when an edge is interdicted in a period, the evader considers a rate of risk of detection at consequent periods. Application of the generalized Benders decomposition algorithm considers solving the resulting mixed-integer nonlinear programming problem. Computational experiences denote reasonable consistency with expectations.     

Synthesis of new dyes containing double tetrazole groups for sensitization of TiO<Subscript>2</Subscript> nanoparticles in dye-sensitized solar cells

Di(1H-tetrazol-5-yl)methane is employed as a new electron acceptor group in the synthesis of two metal-free organic dyes containing triphenylamine donor group. Dye-sensitized nanocrystalline TiO₂ solar cell (DSSC) applying these novel dyes is constructed for consideration of their photovoltaic properties. The electronic properties of the dyes are also considered with the aid of theoretical calculations. The DSSC constructed from 4-(2,2-di(1H-tetrazol-5-yl)vinyl)-N,N-diphenylaniline (T1) shows a short-circuit photocurrent density of 13.38 mA cm^?2, an open circuit voltage of 578 mV, and a fill factor of 0.54, with a resulted solar energy-to-electricity conversion efficiency of 4.18% under simulated 1 sun irradiation (100 mW cm^?2). This result reveals that the dye with the di(1H-tetrazol-5-yl)methane anchoring group injects more electrons to the conduction band of TiO₂ in comparison with its analogs with single tetrazole ring in their anchoring group. It is found that in spite of a red-shift of the absorption spectrum resulted from the lengthening of the molecule, the dye with two di(1H-tetrazol-5-yl)methane groups gives lower performance than the dye with a single electron acceptor.     

Distance-regular Cayley graphs with least eigenvalue $$$$

We classify the distance-regular Cayley graphs with least eigenvalue \(-2\) and diameter at most three. Besides sporadic examples, these comprise of the lattice graphs, certain triangular graphs, and line graphs of incidence graphs of certain projective planes. In addition, we classify the possible connection sets for the lattice graphs and obtain some results on the structure of distance-regular Cayley line graphs of incidence graphs of generalized polygons.     

Toxicity of Zn-Fe Layered Double Hydroxide to Different Organisms in the Aquatic Environment

The application of layered double hydroxide (LDH) nanomaterials as catalysts has attracted great interest due to their unique structural features. It also triggered the need to study their fate and behavior in the aquatic environment. In the present study, Zn-Fe nanolayered double hydroxides (Zn-Fe LDHs) were synthesized using a co-precipitation method and characterized by X-ray diffraction (XRD), Fourier transform infrared spectroscopy (FT-IR), scanning electron microscopy (SEM), and nitrogen adsorption-desorption analyses. The toxicity of the home-made Zn-Fe LDHs catalyst was examined by employing a variety of aquatic organisms from different trophic levels, namely the marine photobacterium Vibrio fischeri, the freshwater microalga Pseudokirchneriella subcapitata, the freshwater crustacean Daphnia magna, and the duckweed Spirodela polyrhiza. From the experimental results, it was evident that the acute toxicity of the catalyst depended on the exposure time and type of selected test organism. Zn-Fe LDHs toxicity was also affected by its physical state in suspension, chemical composition, as well as interaction with the bioassay test medium.     

Regioselective One‐pot Synthesis of New Unsymmetric Spiro Dihydrofurans in the Reaction of Mixed Two Different Cyclic β‐Dicarbonyl Compounds with BrCN and Aldehydes in the Presence of Et3N

Crossed one‐pot reaction of mixed cyclic β‐dicarbonyl with various aldehydes in the presence of cyano gen bromide and triethylamine leads to the selective and efficient formation of crossed new unsymmetri cal spiro dihydrofurans at room temperature. The products were obtained in good to excellent yields. Structure elucidation was carried out by ¹H NMR, ¹³C NMR, FT‐IR spectroscopy, Mass analyses and X‐ray crystallography technique. A proposed mechanism was discussed for the formation of products.     

Magnetic Solid Phase Extraction Coupled with HPLC Towards Removal of Pigments and Impurities from Leaf-derived Paclitaxel Extractions of Taxus baccata and Optimization via Response Surface Methodology

A reusable and cost-effective magnetic graphite oxide (Fe₃O₄NPs@GO) nanocomposite was fabricated and applied for pre-purification of paclitaxel from leaf-derived crude extract of Taxus baccata. Furthermore, the potential roles of three crucial criteria (i.e., adsorbent dosage, sorption temperature and agitation/shaking power) on the two responses [i.e., efficiency of plant pigments removal (EPPR) and efficiency of taxol purity (ETP)] were examined and simultaneously optimized through response surface methodology. The nanocomposite was accurately characterized using TEM, AFM, BET, FT-IR, Raman and VSM. Moreover, for both proposed second-degree polynomial regression models, highly significant correlations were achieved between the experimental and predicted data (p < 0.0001). Meanwhile, the optimum conditions to simultaneously acquire the maximum EPPR (94.0 %) and ETP (11.4 %) were recorded as adsorbent dosage of 37.7 g L⁻¹, sorption temperature of 30.7 °C and agitation power of 153.1 rpm; and the predictive results were confirmed using experimental rechecking survey. Interestingly, upon five consecutive treatments, the nanocomposite still exhibited substantial potency in eliminating large amounts of plant pigments and impurities (up to 90 %), without significant reduction on sorption capacity and magnetism thereof. Our results demonstrated that the current nanocomposite, as SPE sorbent for MSPE, could be a simple, fast and reusable approach for HPLC-based purification studies of paclitaxel, and probably other plant secondary metabolites.

     

Novel 1,2,3,4‐Tetrahydroquinazolinones via Reaction of 2‐Amino‐N‐substituted Benzamides and Dimethyl Acetylenedicarboxylate

Reaction of 2‐amino‐N‐substituted benzamides and dimethyl acetylenedicarboxylate (DMAD) in the presence of 1,8‐diazabicyclo[5.4.0]undec‐7‐ene (DBU) in H₂O at room temperature led to the formation of novel 1,2,3,4‐tetrahydroquinazolinones.