DFT Investigations(Geometry Optimization,UV/Vis,FT-IR,NMR, HOMO-LUMO,FMO, MEP,NBO, Excited States) and the Syntheses of New Pyrimidine Dyes

In the present work, the molecular structures of two new synthesized dyes:(4,6-dimethylpyrimidin-2-ylamino)(5-p-tolylisoxazol-3-yl)methanol(PS-1) and N-(4,6-dimethylpyrimidin-2-yl)-5-phenylisoxazole-3-carboxamide(PS-2), have been investigated using density functional theory(DFT) in dimethylformamide(DMF) for the first time. The electronic spectra of new dyes in a DMF solvent were carried out by time dependent density functional theory(TD-DFT) method. After quantum-chemical calculations two new dyes for the optoelectronic applications were synthesized. FT-IR spectra of the title compounds are recorded and discussed. NucleusIndependent Chemical Shifts(NICS) calculations have also been carried out for the title compounds. The computed absorption spectral data of the title compounds are in good agreement with the experimental data, thus allowing an assignment of the UV spectra. The HOMO and LUMO molecular orbitals, excitation energies and oscillator strengths for the dyes have also been calculated and presented.     

Development of capillary zone electrophoresis-electrospray ionization-mass spectrometry for the determination of lamotrigine in human plasma

A method of coupling capillary zone electrophoresis (CZE) with electrospray ionization-mass spectrometry (ESI-MS) detection has been developed for monitoring an antiepileptic drug, lamotrigine (LTG) in human plasma. The CZE-MS was developed in three stages: (i) CZE separation and ESI-MS detection of LTG and tyramine (TRM, internal standard) were simultaneously optimized by studying the influence of CZE background electrolyte (BGE) pH, BGE ionic strength, and nebulizer pressure of the MS sprayer; (ii) sheath liquid parameters, such as pH, ionic strength, organic modifier content, and flow rate of the sheath liquid, were systematically varied under optimum CZE-MS conditions developed in the first stage; (iii) MS sprayer chamber parameters (drying gas temperature and drying gas flow rate) were varied for the best MS detection of LTG. The developed assay was finally applied for the determination of LTG in plasma samples. The linear range of LTG in plasma sample assay was between 0.1-5.0 microg/mL with a limit of detection as low as 0.05 microg/mL and run time less than 6 min. Finally, the concentration-time profile of LTG in human plasma sample was found to correlate well when CZE-ESI-MS was compared to a more established method of high-performance liquid chromatography with ultraviolet detection.     

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...     

Synthesis of Bisacridine Derivatives with Pyridine and 1,2-Azole Fragments

Russian Journal of General Chemistry - A convenient one-step method for the synthesis of new bisacridine derivatives, containing fragments of 5-arylisoxazoles, 4,5-dichloroisothiazole, as well as...     

Copper and nickel immobilized on cytosine@MCM-41: as highly efficient,reusable and organic–inorganic hybrid nanocatalysts for the homoselective synthesis of tetrazoles and pyranopyrazoles

In this work, a green approach is reported for efficient synthesis of biologically active tetrazole and pyranopyrazole derivatives in the presence of Cu-Cytosine@MCM-41 and Ni-Cytosine@MCM-41 (copper (II) and nickel (II) catalyst on the modified MCM-41 using cytosine). The synthesis of tetrazoles and pyranopyrazoles in the presence of these catalysts was performed in green solvents such as water or poly (ethylene glycol) (PEG). All products were obtained in high TOF (turnover frequency) numbers in the presence of these catalysts, which indicate the high efficiency of these catalysts in the synthesis of tetrazole and pyranopyrazole derivatives. The prepared catalysts were characterized by various techniques such as BET, TGA, XRD, FT-IR, SEM, EDS, WDX, TEM, and AAS. Mesoporous structure of these catalysts was confirmed by nitrogen adsorption–desorption isotherms. These catalysts can be recovered and reused for several runs without significant change in their catalytic activity or metal capacity. The recovered catalysts have been characterized by XRD, SEM, EDS, WDX, FT-IR and AAS techniques, by which their heterogeneous nature has been confirmed.     

Training Multilayer Perceptron with Genetic Algorithms and Particle Swarm Optimization for Modeling Stock Price Index Prediction

Predicting stock market (SM) trends is an issue of great interest among researchers, investors and traders since the successful prediction of SMs’ direction may promise various benefits. Because of the fairly nonlinear nature of the historical data, accurate estimation of the SM direction is a rather challenging issue. The aim of this study is to present a novel machine learning (ML) model to forecast the movement of the Borsa Istanbul (BIST) 100 index. Modeling was performed by multilayer perceptron–genetic algorithms (MLP–GA) and multilayer perceptron–particle swarm optimization (MLP–PSO) in two scenarios considering Tanh (x) and the default Gaussian function as the output function. The historical financial time series data utilized in this research is from 1996 to 2020, consisting of nine technical indicators. Results are assessed using Root Mean Square Error (RMSE), Mean Absolute Percentage Error (MAPE) and correlation coefficient values to compare the accuracy and performance of the developed models. Based on the results, the involvement of the Tanh (x) as the output function, improved the accuracy of models compared with the default Gaussian function, significantly. MLP–PSO with population size 125, followed by MLP–GA with population size 50, provided higher accuracy for testing, reporting RMSE of 0.732583 and 0.733063, MAPE of 28.16%, 29.09% and correlation coefficient of 0.694 and 0.695, respectively. According to the results, using the hybrid ML method could successfully improve the prediction accuracy.     

Selective and Efficient Oxidation of Aldehydes to Their Corresponding Carboxylic Acids Using H2O2/HCl in the Presence of Hydroxylamine Hydrochloride

A wide variety of aldehydes were efficiently converted to their corresponding carboxylic acids in high yields using H₂O₂/HCl in the presence of hydroxylamine hydrochloride. In addition, selective oxidation of aldehydes in the presence of other functional groups such as hydroxyl group, carbon‐carbon double bond and other heteroatoms can be considered a noteworthy advantage of this method.