Bridge effect on the charge transfer and optoelectronic properties of triphenylamine-based organic dye sensitized solar cells: theoretical approach

Research on Chemical Intermediates - In this work, a series of six organic dyes-sensitized solar cells (DSSCs) combining various π-bridges with a fixed donor (triphenylamine) and a fixed...     

Quasi‐polynomial mixing of critical two‐dimensional random cluster models

We study the Glauber dynamics for the random cluster (FK) model on the torus with parameters (p,q), for q ∈ (1,4] and p the critical point p_c. The dynamics is believed to undergo a critical slowdown, with its continuous‐time mixing time transitioning from for p ≠ p_c to a power‐law in n at p = p_c. This was verified at p ≠ p_c by Blanca and Sinclair, whereas at the critical p = p_c, with the exception of the special integer points q = 2,3,4 (where the model corresponds to the Ising/Potts models) the best‐known upper bound on mixing was exponential in n. Here we prove an upper bound of at p = p_c for all q ∈ (1,4], where a key ingredient is bounding the number of nested long‐range crossings at criticality.     

Design of organic superacids based on triflic and perchloric acid by using DFT-B3LYP calculations

Structural Chemistry - Comprehensive density functional theory calculations at B3LYP/6-311++G(d, p) level have been undertaken on a new type of organic Brønsted acids based on perchloric and...     

Dynamic behavior investigation of capillary rising at various dominant forces using free energy lattice Boltzmann method

Meccanica - A Free Energy Lattice Boltzmann Method has been developed to characterize dominant forces and regimes involved in the capillary rise imbibition process. The comparison of the capillary...     

Step-by-step synthesis of copper(I) complex supported on platinum nanoparticle-decorated mesoporous silica hollow spheres and its remarkable catalytic performance in Sonogashira coupling reaction

In this study, a step-by-step method for the synthesis of platinum nanoparticles and copper(I) complex supported on mesoporous silica hollow spheres (Pt-MSHSs-Cu) is introduced. Scanning electron microscopy, transmission electron microscopy, powder X-ray diffraction, Fourier transform infrared spectroscopy, nitrogen adsorption–desorption, energy-dispersive X-ray spectrometry, X-ray photoelectron spectroscopy, and elemental and thermogravimetric analyses were applied for characterization of the surface, structure, size, phase composition, and morphology of the synthesized materials. The characterized material, Pt-MSHSs-Cu, was used as an efficient and heterogeneous catalyst in the Sonogashira coupling reaction under different reaction conditions. In comparison with MSHSs, Cu(I)-functionalized MSHSs (MSHSs-Cu), and Pt-MSHSs samples, the Pt-MSHSs-Cu catalyst exhibited significantly increased catalytic performance with 91.50% yield. Therefore, the results obtained suggested a synergistic effect derived from platinum nanoparticles, MSHSs substrate, and copper(I) complex, which enhanced the rate of the Sonogashira coupling reaction.     

Functionalization of 1,2,3-Triazole to Pyrimidine,Pyridine, Pyrazole,and Isoxazole Fluorophores with Antimicrobial Activity

Russian Journal of General Chemistry - The multi-component reaction of diacetyl triazole derivative with ethyl cyanoacetate and various aromatic aldehydes according to the conventional and solvent...     

Acid Gas Converting to Organosulfur and Hydrogen in Methanol Thiolation Using Alkali Promoted Catalysts: Case Study

Catalysis Surveys from Asia - An acid gas stream was utilized instead of pure H2S as feedstock in the methanol thiolation reaction with Alkali/W/γ-Al2O3 catalysts. The catalysts were...     

Design and stereoselective synthesis of novel β-lactone and β-lactams as potent anticancer agents on breast cancer cells

To produce a novel class of anticancer compounds, an efficient method for synthesizing novel β-lactone and β-lactam frameworks was developed based on the reaction of a new ketene with C=O and C=N bonds. Functionalized 2-azetidinones were efficiently synthesized by employing 2,4-dichlorophenoxylketene, which was generated in situ. The reaction of the ketene with aldehydes was not successful and in all cases except for 4-nitrobenzaldehyde, a rearranged dimer of the ketene was obtained as a lactone. Anticancer cellular activity of all new β-lactams and lactones on breast cancer cells was studied. All new synthesized compounds exhibited potential anticancer activity which may guarantee their future application in moderate chemotherapy.     

Molecular docking,ADME/Tox prediction,and in vitro study of the cell growth inhibitory activity of five β-carboline alkaloids

Structural Chemistry - In a continuing effort to find new cytotoxic, antitumor, and less toxic agents from β-carbolines derivatives, using experimental and computational studies, five...     

Optimizing nozzle convergent angle using central composite design on the particle velocity and acoustic power level for single-hose dry ice blasting nozzle

Journal of Thermal Analysis and Calorimetry - One of the important parameters in developing dry ice blasting nozzle is the high-speed dry ice pellets. However, many studies focus primarily only on...