Molecular Structure of (1-Benzyl-4-phenyl-1H-1,2,3-triazol-5-yl)(4-bromophenyl) methanone: A Combined Experimental and Theoretical Study

One-pot three component reaction was used to synthesize 1,4,5-trisubstituted 1,2,3-triazole(A) from the corresponding acid chloride, benzyl azide and 1-copper(I) phenylethyne. The molecular structure was determined by single-crystal X-ray analysis. The compound crystallizes in the orthorhombic space group Pbca, a = 14.9815(14), b = 9.6496(10), c = 25.528(2) A, Z = 8. Furthermore, crystal packing demonstrated a molecular wall-like structure based on supramolecular chains of A, stabilized by CH···O, CH···Br, N···C and CH···π interactions. Molecular geometry in the ground state has been determined by density functional theory(DFT) by B3LYP/6-311G* basis set and compared with the experimental data. The computed vibrational frequencies are compared with the experimental FT-IR data and frontier molecular orbital analyses were performed at the same level of theory. Theoretical parameters are in good agreement with the corresponding X-ray diffraction values.     

Study of H-bonded assemblies of the solvates of anthracene derivatives: guest effect on the crystal symmetry and spectroscopic properties

Two solvates of title compound 1-acetyl-3-naphthyl-5-(9-anthryl)-2-pyrazoline solvate(ANNP) (1a) with chloroform (1b) and acetic acid (1c) and a single crystal of another title compound 1-acetyl-3-(4-chloro)phenyl-5-(9-anthryl)-2-pyrazoline (ACAP) (2a) and its adduct with phenol (2b) were afforded via solution growth technique. The structure of these solids were confirmed and verified by multiple techniques such as single crystal X-ray diffraction (SCXRD) analysis, PXRD, DSC/TGA and Infrared spectroscopy. Structural analysis indicates that guest inclusion results not only in stronger hydrogen bonds, but also in a larger number of favourable C–H?π interactions between ANNP/ACAP molecules. The solvates show symmetry reduction guest effect comparing with the guest free molecules of ANNP and ACAP. Moreover, characteristic changes have been observed in the Infrared bands of the solvates owing to the formation of hydrogen bonds between host–guest.     

A Model on the Mn^2＋ Luminescence Band Redshift with Mn（Ⅱ） Doping and Aggregation within CdS＇Mn Microwires ＊

We report the microphoto-luminescence band redshifts with individual and multi-Mn（Ⅱ） ion emissions within CdS microwires. The localized exciton magnetic polaxons （LEMPs） corresponding to the d-d optical transitions of Mn（Ⅱ） account for this shift. This LEMP emission from the double-, three- and four-Mn（Ⅱ） ions with ferromag- netic coupling after photoexeitation can happen in diluted magnetic semiconductors, except for the individual Mn（Ⅱ） doping. In addition, a simple spin-exchange polaronic model is established to account for these emission peaks well. Through this model, we can verify the local geometry of the Mn（Ⅱ） ions in CdS microwires.     

UV-Visible Spectrometric Study and Micellar Enhanced Ultrafiltration of Alizarin Red S Dye

Ultraviolet spectrometric study of alizarin red S (ARS) showed the substantial change in dye spectra by cationic CTAB as compared to anionic SDS and nonionic TX-100 surfactant. High spectral change by CTAB confirms the anionic nature of ARS dye and thus ARS-CTAB complex formation takes place due to electrostatic force of attraction. A little spectral change by SDS is the result of similarly charged repulsive forces that overcome weak hydrophobic-hydrophobic interaction between dye and surfactant micelles. TX-100 exhibited moderate spectral effect responsive to weak hydrophobic-hydrophobic interaction alone. MEUF study of ARS dye justified the spectral changes and dye rejection percentage (R) decreases in the following order: cationic > nonionic > anionic surfactant. Permeate flux (J) slightly decreases in presence of CTAB and it remains virtually constant for both SDS and TX-100. Addition of copper salt (i.e., CuCl₂) in dye-CTAB complex solution, favors rejection (%) removing dye and copper simultaneously via micellar enhanced ultrafiltration.     

Single-degree-of-freedom model of displacement in vortex-induced vibrations

In contrast to the approach of coupling a nonlinear oscillator that represents the lift force with the cylinder’s equation of motion to predict the amplitude of vortex-induced vibrations, we propose and show that the displacement can be directly predicted by a nonlinear oscillator without a need for a force model. The advantages of the latter approach include reducing the number of equations and, subsequently, the number of coefficients to be identified to predict displacements associated with vortex-induced vibrations. The implemented single-equation model is based on phenomenological representation of different components of the transverse force as required to initiate the vibrations and to limit their amplitude. Three different representations for specific flow and cylinder parameters yielding synchronization for Reynolds numbers between 104 and 114 are considered. The method of multiple scales is combined with data from direct numerical simulations to identify the parameters of the proposed models. The variations in these parameters with the Reynolds number, reduced velocity or force coefficient over the synchronization regime are determined. The predicted steady-state amplitudes are validated against those obtained from high-fidelity numerical simulations. The capability of the proposed models in assessing the performance of linear feedback control strategy in reducing the vibrations amplitude is validated with performance as determined from numerical simulations.

     

Biocompatible fluorescent polyamine‐based cyclophosphazene hybrid nanospheres for targeted cell imaging

Fluorescent nanoprobes are highly desirable toolkit for bioimaging applications. This study reports the first example for the synthesis of a nontoxic prototypical fluorescent organic compound 2‐benzo[d]thiazol‐2‐yl)‐3‐(2‐chloro‐4‐(dimethylamino)phenyl)acrylonitrile (BCA) and its entrapment into the poly[cyclotriphosphazene‐co‐polyethyleneimine] cross‐linked (PCPEI) nanospheres named as BCA@PCPEI for targeted cell imaging application. The as‐prepared BCA@PCPEI nanospheres were thoroughly characterized by scanning electron microscopy (SEM), transmission electron microscopy (TEM), fourier transform infrared (FTIR), thermogravimetric analysis (TGA), and phosphorus‐31 nuclear magnetic resonance (³¹P‐NMR) analyses. The surface functional analysis of the nanospheres was performed by X‐ray photoelectron spectroscopy (XPS), which proves that the content ratios of elements belong to the precursors concentrations. The as‐prepared nanospheres displayed emission at 606 nm with bright orange fluorescence at any concentration. Moreover, the nanospheres were also less cytotoxic and maintained remarkable cell viability up to 100 μg/mL. Owing to the fluorescence with higher emission, this material has shown excellent cell imaging performance with better targeting ability to HeLa cells.     

Comprehensive Biological Potential,Phytochemical Profiling Using GC-MS and LC-ESI-MS,and In-Silico Assessment of Strobilanthes glutinosus Nees: An Important Medicinal Plant

Plants of the genus Strobilanthes have notable use in folklore medicines as well as being used for pharmacological purposes. The present work explored the biological predispositions of Strobilanthes glutinosus and attempted to accomplish a comprehensive chemical profile through GC-MS of different fractions concerning polarity (chloroform and n-butanol) and LC-ESI-MS of methanolic extract by both positive and negative ionization modes. The biological characteristics such as antioxidant potential were assessed by applying six different methods. The potential for clinically relevant enzyme (α-amylase, α-glucosidase, and tyrosinase) inhibition was examined. The DPPH, ABTS, CUPRAC, and FRAP results revealed that the methanol fraction presented efficient results. The phosphomolybdenum assay revealed that the n-hexane fraction showed the most efficient results, while maximum metal chelation potential was observed for the chloroform fraction. The GC-MS profiling of n-butanol and chloroform fractions revealed the existence of several (110) important compounds presenting different classes (fatty acids, phenols, alkanes, monoterpenes, diterpenes, sesquiterpenoids, and sterols), while LC-ESI-MS tentatively identified the presence of 44 clinically important secondary metabolites. The n-hexane fraction exhibited the highest potential against α-amylase (497.98 mm ACAE/g extract) and α-glucosidase (605.85 mm ACAE/g extract). Significant inhibitory activity against tyrosinase enzyme was displayed by fraction. Six of the prevailing compounds from the GC-MS study (lupeol, beta-amyrin, stigmasterol, gamma sitosterol, 9,12-octadecadienoic acid, and n-hexadecanoic acid) were modelled against α-glucosidase and α-amylase enzymes along with a comparison of binding affinity to standard acarbose, while three compounds identified through LC-ESI-MS were docked to the mushroom tyrosinase enzyme and presented with significant biding affinities. Thus, it is assumed that S. glutinosus demonstrated effective antioxidant and enzyme inhibition prospects with effective bioactive molecules, potentially opening the door to a new application in the field of medicine.     

A comparative study of EDTA-gel derived BSCCO and Pb-BSCCO systems by thermoanalytical and X-ray diffraction techniques

Summary This paper deals with the first investigation concerning the thermal behaviour of Ni(II) complexes with ligands having biguanide moieties. The new complex [NiL(1)](ClO₄)₂·2.5H₂O (1) with the Schiff base resulted in [2+1] condensation of N,N-dimethylbiguanide with pentane-2,4-dione (L(1)) and the complex [Ni₂L(2)](ClO₄)₄ (2), with the Schiff base, L(2), resulted through the oxidative condensation of L(1) have been synthesized and characterised. The bonding and stereochemistry of the complexes have been characterized by IR and electronic spectra. The cyclic voltammograms show the characteristic waves for mononuclear and respectively binuclear Ni(II) complexes and indicate that both complexes exhibit catalytic effects on the CO₂ electrochemical reduction. The thermal behaviour provided confirmation of the complexes composition as well as the number and the nature of water molecules and the intervals of thermal stability. The different nature of the ligands generates a different thermal behaviour for complexes.