Three-dimensional pillar-layered copper(II) metal-organic framework with immobilized functional OH groups on pore surfaces for highly selective CO2/CH4 and C2H2/CH4 gas sorption at room temperature

A new three-dimensional microporous metal-organic framework Cu(BDC-OH)(4,4'-bipy)·G(x) (UTSA-15; H(2)BDC-OH = 2-hydroxy-benzenedicarboxylic acid, 4,4'-bipy =4,4'-bipyridine, G = guest molecules) with functional -OH groups on the pore surfaces was solvothermally synthesized and structurally characterized. UTSA-15 features a three-dimensional structure having 2D intercrossed channels of about 4.1 × 7.8 and 3.7 × 5.1 ?(2), respectively. The small pores and the functional -OH groups on the pore surfaces within the activated UTSA-15a have enabled their strong interactions with CO(2) and C(2)H(2) which have been revealed in their large adsorption enthalpies of 39.5 and 40.6 kJ/mol, respectively, highlighting UTSA-15a as the highly selective microporous metal-organic framework for the CO(2)/CH(4) and C(2)H(2)/CH(4) gas separation with separation selectivity of 24.2 and 55.6, respectively, at 296 K.     

Copper iodide nanoparticles on poly(4-vinyl pyridine) as new and green catalyst for multicomponent click synthesis of 1,4-disubstituted-l,2,3-triazoles in water

Poly(4-vinyl pyridine) supported nanoparticle of copper(Ⅰ) iodide is reported as a green and recyclable catalyst for the regioselective synthesis of 1,4-disubstituted-1H-1,2,3-triazoles from benzyl halides,sodium azide and terminal alkynes in water. This catalyst can be recovered by simple filtration and recycled up to 8 consecutive runs without any loss of its efficiency.     

The stereoselective synthesis of cis-/trans-fused hexahydropyrano[4,3-b]chromenes via Prins cyclization trapping by a tethered nucleophile

A novel intramolecular Prins cyclization of (Z)-2-(5-hydroxypent-2-enyl)phenol with various aldehydes has been achieved using 10 mol% In(OTf)(3) and 30 mol% TsOH to produce the cis-fused hexahydropyrano[4,3-b]chromene derivatives in good yields, while the coupling of (E)-2-(5-hydroxypent-2-enyl)phenol with aldehydes under similar conditions affords the corresponding trans-fused hexahydropyrano[4,3-b]chromene derivatives.     

Volumetric properties and viscosities of the 2-pyrrolidone + 1,2-propanediol + water ternary system and its binary constituents at T = 313.15 K

Densities and viscosities of ternary mixtures of 2-pyrrolidone + 1,2-propanediol + water and corresponding binary mixtures of 1,2-propanediol + water, 2-pyrrolidone + water and 2-pyrrolidone + 1,2-propanediol have been measured over the whole composition range at 313.15 K. From the obtained data, the excess molar volumes (V^E), the deviations in viscosity (Δη) and the excess Gibbs free energy of activation (ΔG^?E) have been calculated. The V^E, Δη and ΔG^?E results were correlated and fitted by the Redlich–Kister equation for binary mixtures and by the Cibulka equation for ternary mixtures, as a function of mole fraction. Several predictive empirical relations were applied to predict the excess molar volumes of ternary mixtures from the binary mixing data.     

Heterocycles [h]-fused to 4-oxoquinoline-3-carboxylic acid. Part VII: synthesis of some 6-oxoimidazo[4,5-h]quinoline-7-carboxylic acids and esters

Abstract  

A series of ethyl 2-(substituted)-9-cyclopropyl-4-fluoro-6-oxo-1H-imidazo[4,5-h]quinoline-7-carboxylates has been prepared from ethyl 7,8-diamino-1,4-dihydroquinoline-3-carboxylate via thermally induced reactions with model alkanoic acids or via microwave-assisted cyclocondensation with some arene carboxaldehydes. Acid-catalysed hydrolysis of the resulting ester derivatives furnished the corresponding imidazoquinoline-7-carboxylic acids. The structures of these new acid and ester derivatives are based on microanalytical and spectral (IR, MS, and NMR) data.     

ExcelAutomat 1.3: Fragment analysis based on the distortion/interaction-activation strain model

The distortion/interaction-activation strain model (D/I-ASM), a fragment analysis method, is applied to study the structure–reactivity relationship in reactions. The application of D/I-ASM involves the generation of input files for points along a reaction profile, submission of input files to a quantum software package, processing of parameters from the resulting output files and generation of graphical plots. The ExcelAutomat tool (Laloo et al., J. Comput. Aided Mol. Des. 2017, 31, 667) provides a framework and library in Visual Basic for Application programming language to process such files. New routines were written in ExcelAutomat 1.3 to facilitate processing of files for D/I-ASM. The worksheet “ASM” was included where initial parameters needed can be defined. The routines for D/I-ASM were tested successfully on bimolecular nucleophilic substitution, cycloaddition, and barrierless reactions. The automation of fragment analysis by ExcelAutomat 1.3 is compatible with Microsoft Excel and LibreOffice Calc. The extensible tool processes files from Gaussian and GAMESS-US packages. © 2018 Wiley Periodicals, Inc.     

TiO2‐nanoparticles as efficient catalysts for the synthesis of pyridine dicarbonitriles

The catalytic effects of two forms of nano‐TiO₂, which are prepared via an ordinary or a magnetized process, are investigated in the synthesis of pyridine dicarbonitriles by one‐pot multicomponent reaction of 4‐methyl thiophenol, malononitrile, and aryl aldehydes. The results have shown that both prepared nano‐TiO₂ exhibited high catalytic activities toward the synthesis of pyridine dicarbonitrile derivatives but the nano‐TiO₂, which is prepared via a magnetized process, has shown better catalytic activity. Furthermore, this new catalytic method for the synthesis of pyridine dicarbonitriles provides rapid access to the desired compounds in high yields and so a simple work‐up procedure in the presence of water at room temperature. Therefore, this method represents a significant improvement incompatible of the other methods that are available for the synthesis of pyridine dicarbonitriles.     

Temporal and spatial evolution of electron bunching in a one-dimensional pulse

A generalized form of bunching parameter for a one-dimensional electron pulse is defined and the formula is simplified into a symmetric form by considering completely elastic one-dimensional collisions. Using a two-parameter Poisson distribution, for electrons arrival times at the undulator beginning and for their initial positions within the pulse, the temporal and spatial evolution of mean value of bunching parameter are evaluated. For the special case, where the distribution parameters, t and x, are set to zero the generalized bunching parameter is reduced to the similar form used in previous free electron laser studies.     

Encapsulation of Eucalyptus largiflorens Essential Oil by Mesoporous Silicates for Effective Control of the Cowpea Weevil,Callosobruchus maculatus (Fabricius) (Coleoptera: Chrysomelidae)

Although the use of synthetic chemicals is the principal method for insect pest management, their widespread application has led to numerous side effects, including environmental pollution and threats to human and animal health. Plant essential oils have been introduced as promising natural substitutes for synthetic insecticides. However, high volatility and/or low durability are the main limiting factors for essential oil application for control of insect pests. Accordingly, along with an evaluation of the fumigant toxicity of Eucalyptus largiflorens essential oil against the cowpea weevil, Callosobruchus maculatus, essential oil was nanoencapsulated by two mesoporous silicates, MCM-41 and zeolite 3A, to enhance fumigant persistence and toxicity. The chemical profile of essential oil was also analyzed through gas chromatographic-mass spectrometry. E. largiflorens essential oil showed significant concentration-dependent toxicity against insect pests; a concentration of 5.16 μL/L resulted in 100% mortality after 48 h. The toxicity of essential oil could be attributed to the presence of various insecticidal terpenes, such as spathulenol (15.6%), cryptone (7.0%), and 1,8-cineole (5.8%). Fumigant persistence was increased from 6 days to 19 and 17 days for pure and capsulated essential oil with MCM-41 and Zeolite 3A, respectively. The insect mortality also increased from 99 insects in pure essential oil to 178 and 180 insects in MCM-41 and Zeolite 3A encapsulated formulations, respectively. Therefore, the encapsulation of E. largiflorens essential oil by MCM- 41 and Zeolite 3A is a beneficial method for enhancing its persistence and toxicity against C. maculatus.