DFT and TD-DFT study of benzene and borazines containing chromophores for DSSC materials

In this investigation, we have designed a series of benzene and borazines containing chromophores for employing in dye-sensitized solar cells (DSSCs). The optimized structures and photo-physical properties of these molecules have been explored by using the density functional theory method (B3LYP/6-311++G(d,p)). These dyes consist of electron-donor (benzene, borazine, fluorinated borazine) and -acceptor/anchoring (tricyanovinyl), connected by the π-conjugated linker as an electron spacer. The Natural Bond Orbital (NBO) analysis has also been employed for studying the origin of charge transfer. The time-dependent density functional theory (TD-DFT) method has also been used to calculate the electronic absorption spectra of these molecules. The maximum absorption wavelengths assign to HOMO → LUMO transition. The electronic coupling constant, electron injection and light harvesting efficiency have been computed by first principle researches. This revealed that the studied molecules would be efficient photosensitizers.     

Environmentally benign and highly regioselective ring opening of epoxides accelerated by ultrasound irradiation

Regioselective ring opening of aliphatic and aromatic epoxides with nitrogen heterocycles such as indoles and imidazoles was accelerated using an ultrasonic technique as a green approach. An optimized procedure with the catalyst of choice, MCM-41, represents a real alternative to the conventional reaction protocols owing to the catalyst recyclability, simplicity, green conditions and time-saving aspects.     

Synthesis,characterization, and application of [1-methylpyrrolidin-2-one-SO3H]Cl as an efficient catalyst for the preparation of α-aminophosphonate and docking simulation of ligand bond complexes of cyclin-dependent kinase 2

A sulfonic acid functionalized ionic liquid was designed, synthesized and successfully used as a Brønsted acid catalyst for the one-pot synthesis of α-aminophosphonates containing benzothiazole at room temperature under solvent-free conditions in excellent yields. The advantages of this method are the reusability of the catalyst, high conversion, short reaction time, and simple experimental procedure. A computer modeling and docking simulation of ligand bond complexes of cyclin-dependent kinase 2 are presented. The results indicate that diethyl ((4-(dimethylamino) phenyl) ((6-nitrobenzo[d]thiazol-2-yl) amino)methyl)phosphonate was found to be the best selective inhibitor of cyclin-dependent kinase 2.     

Multifunctional liquid metal polymer composites

Liquid metal polymer composites are an emerging class of functional materials with potentially transformative impacts in wearable electronics, soft robotics, and human-computer interactions. By employing different processing methods, room temperature liquid metal inclusions can be embedded in insulating polymers like elastomers to incorporate functional properties of metals while the matrix remains soft and stretchable. These solid–liquid composites offer an interesting, yet complex multifunctional material system. In this review, we present an exclusive overview of the synthesis methods, structural and functional properties, and applications of gallium-based liquid metal polymer composites. Common methods to control the size of liquid metal inclusions and their interaction in polymers are discussed. Moreover, the effect of liquid metal microstructures on the overall properties of the composites is summarized. We also highlight the new trends in terms of material composition, printing process, and novel applications of liquid metal polymer composites in intelligent systems.     

Construction of deletion correcting codes using generalized Reed–Solomon codes and their subcodes

A code is n-deletion correcting if it is possible to correct any n deletion of symbols having occurred in transmission of codewords. In this paper, we present explicit constructions of n-deletion correcting codes for arbitrary values of n using generalized Reed–Solomon codes and their subcodes.      

Experiments with an interactive paired comparison simplex method for molp problems

In this paper, an interactive paired comparison simplex based method formultipleobjectivelinearprogramming (MOLP) problems is developed and compared to other interactive MOLP methods. Thedecisionmaker (DM)'s utility function is assumed to be unknown, but is an additive function of his known linearized objective functions. A test for utilityefficiency for MOLP problems is developed to reduce the number of efficient extreme points generated and the number of questions posed to the DM. The notion of strength ofpreference is developed for the assessment of the DM's unknown utility function where he can express his preference for a pair of extreme points as strong, weak, or almost indifferent. The problem of inconsistency of the DM is formalized and its resolution is discussed. An example of the method and detailed computational results comparing it with other interactive MOLP methods are presented. Several performance measures for comparative evaluations of interactive multiple objective programming methods are also discussed.All rights reserved. This study, or parts thereof, may not be reproduced in any form without written permission of the authors.     

Scaled‐up,selective and green synthesis of sulfoxides under mild conditions using (CeIII‐MoVI)Ox/aniline hybrid rods as an efficient catalyst

A novel hybrid material, (Ce^III‐Mo^VI)O_x/aniline, with rod‐like morphology is synthesized through a wet chemical method using Mo₃O₁₀(C₆H₅NH₃)₂.2H₂O nanowires as precursor. The synthesized materials are characterized by XRD, XPS, SEM, TEM, FTIR, Raman, UV–Vis, TGA, and elemental analysis. Also, their catalytic activities as a hybrid catalyst are tested in the selective oxidation of sulfides using hydrogen peroxide as a green oxidant. The proposed novel hybrid catalyst shows an excellent performance under green conditions at mild temperature. Furthermore, the scalability of the oxidation reaction is shown by making multi‐gram quantities at optimized conditions.     

Ultrasonic assisted headspace single drop micro-extraction and gas chromatography with nitrogen-phosphorus detector for determination of organophosphorus pesticides in soil

This work describes optimization of headspace single drop micro-extraction for extraction of five organophosphorus pesticides; thionazin, sulfotep, dimethoate, disulfoton and parathion in soil. Ultrasound has also been used successfully to improve and accelerate the extraction of the analytes from the sample. The optimized extraction performance was obtained when the experimental parameters were set as follows; 3.0 μL of octanol as extraction solvent, high ionic strength (20% sodium chloride), 1:1 (w/v) sample dilution with water, extraction temperature at 60 °C for 30 min; applying ultrasound and without any pH adjustment. The optimized method was linear over the calibration range (5–200 and 10–300 for different analytes) with limits of detection of 0.1–2.0 ng g⁻¹. The enrichment factor for OPPs was 1.4–12.7 and the method was also reproducible with the relative standard deviations (RSD%) of 2.1–6.9%.     

Supported palladium oxide nanoparticles in Al-SBA-15 as an efficient and reusable catalyst for the synthesis of pyranopyrazole and benzylpyrazolyl coumarin derivatives via multicomponent reactions

An eco-friendly method for diversity-oriented synthesis of substituted dihydropyrano[2,3-c]pyrazole and benzylpyrazolyl coumarin derivatives has been achieved via one-pot and multicomponent reaction in the presence of PdO/Al-SBA-15 as an efficient and recyclable catalyst in H₂O/EtOH under reflux conditions. The significant merits of this method are wide scope, high yields of the desired products, short reaction times and simple workup procedure. In addition, this nanocatalyst was simply recovered and reused five times without significant loss in catalytic activity and also performance.

Graphical abstract

     

The synthesis of functionalized pyranophenalenones

Abstract  

Protonation of the highly reactive 1:1 intermediate produced in the reaction between alkyl or aryl isocyanides and electron-deficient acetylenic esters with 3-hydroxy-1H-phenalene-1-one leads to a vinylisonitrilium cation, which undergoes an addition reaction with the conjugate base of the 3-hydroxy-1H-phenalene-1-one to produce biologically interesting dialkyl 10-(alkyl or arylamino)-7-oxo-7H,8H-naphtho[1,8-gh]chromene-8,9-dicarboxylates in moderate to fairly good yields at room temperature.