Pd(0)-guanidine@MCM-41: a very effective catalyst for rapid production of bis (pyrazolyl)methanes

In this research, a rapid, green and efficient protocol for synthesis of bis (pyrazolyl)methane derivatives in the presence of Pd(0)-guanidine@MCM-41 catalysts under solvent-free conditions by the following two methods has been reported: (i) via the one-pot pseudo five-component reaction among phenylhydrazine (2 equivalents), ethyl acetoacetate (2 equivalents) and aromatic aldehydes (1 equivalent); and (ii) the one-pot pseudo three-component reaction between 3-methyl-1-phenyl-1H-pyrazol-5(4H)-one (2 equivalents) and aromatic aldehydes (1 equivalent). Some advantages of this protocol include: green conditions, extremely short times, high efficiency, proper one-pot operation, generality of method, easy work-up and recyclability, and reusability of the catalyst up to five times without significant loss in catalytic activity.     

Efficient synthesis of 3,4-dihydropyrano[3,2-c]chromenes catalyzed by Ni(II)-functionalized Li<Superscript>+</Superscript>-Montmorillonite in a one-pot fashion under solvent-free conditions

A family of 3,4-dihydropyrano[3,2-c]chromenes were synthesized from 4-hydroxycoumarin and malononitrile via a one-pot reaction under solvent-free conditions at 100 °C catalyzed by Ni@Imine-Li⁺-MMT. This methodology tolerates most of the substrates and has the merits of lower loading of the catalyst, absence of solvents, excellent yields and reusability of the catalyst. A reasonable mechanism is also proposed. This catalytic system can be reused for at least five times with a negligible loss of activity. The prepared catalyst was characterized by using FTIR, TGA, SEM, TEM, uv-DRS, EDX and XRD.     

Quantum chemical study of the nature of interactions between the boraphosphinine and alumaphosphinine with some of the mono- and divalent cations: cation–π or cation–lone pair?

Structural Chemistry - Quantum chemical study of the nature of interactions between the boraphosphinine (BP) and alumaphosphinine (AlP) with some of the alkali metal cations (Li+, Na+, K+) and...     

Preparation of a dual-functionalized fumed silica nanoparticle catalysis for synthesis of azaluorenone derivatives

Research on Chemical Intermediates - A dual-functional silica-based catalyst was prepared by treating fumed silica with amino-containing silane then 1,4-butane sultone. The presence of functional...     

Optimal design of a novel NGL/LNG integrated scheme: economic and exergetic evaluation

Journal of Thermal Analysis and Calorimetry - A novel NGL/LNG integrated scheme based on C3MR refrigeration system is modeled by using Aspen plus® in this study. The mentioned scheme utilizes...     

(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.