Magnetic [FA‐c‐(C‐DTX)@Fe3O4] nanocomposites have been prepared with a four‐step technique involving three mechanical stirring conventional steps to obtain [(FA‐c‐(DTX‐g‐DAC)] and an ultrasound‐assisted Fe3O4 coating approach to fabricate [FA‐c‐(C‐DTX)@Fe3O4]. Magnetic nanoparticles (NPs) (Fe3O4 NPs) synthesis and integration has been easily and rapidly approached under novel environmentally friendly optimized reaction conditions: an ethanol–water solution, one iron precursor use, short reaction time, low temperature, and an ultrasonic irradiation process. This new condition's unique combination is attributed to our new synthesis procedure. Sonochemically synthetisized [FA‐c‐(C‐DTX)@Fe3O4] were easily separated from the reaction mixture simply via external magnetic field application, and therefore, neither filtration nor centrifigation was required. The synthetisized samples have been investigated by Fourier transform infrared (FTIR) spectroscopy, nuclear magnetic resonance (NMR) spectroscopy, X‐ray photoelectron spectroscopy (XPS), X‐ray diffraction (XRD), thermogravimetry analysis (TGA), scanning electron microscopy (SEM), and vibrating‐sample magnetometry (VSM). Obtained outcomes including successful magnetite coating process, good crystallinity, homogenous morphology, enhanced thermal stability, and obvious magnetic properties suggested the potential of sonochemical procedure to fabricate and integrate magnetic NPs. This sonochemically synthesized catalyst was evaluated toward the reduction of the organic pollutant 4‐nitrophenol and showed excellent catalytic activity. This ultrasound‐assisted nanocomposites preparation is simply scalable to meet industrial application.
The novel compounds (E)-2-(((4-hydroxyphenyl)imino)methyl)phenol, Tetraphenyl (hydroxyl) imidazole and their corresponding Boron difluoride complexes were synthesized and characterized by spectroscopic techniques.Density functional theory calculations at B3LYP-D3/6-311++G (d, p) level of theory were performed for the geometric parameters. The MEP surface studies were used to understand the behavior of molecules in terms of charge transfer and to determine how these molecules interact. We used the GIAO and the B3LYP-D3 with a 6-311++ G (d, p) basis set to simulate the ( 1 H-NMR and 19 F-NMR) and the IR spectra, respectively. The corresponding calculated results are in good agreement with the experimental data. The stability of the molecule arising from hyperconjugation interaction and charge delocalization were analyzed using NBO analysis. FMOs revealed the occurrence of charge transfer within the molecule. The complexation using BF 3 .Et 2 O was also found to have remarkable effects on the electrochemical properties of the studied molecules, where (b) and (d) present lower chemical stability, higher reactivity and higher polarizability than (a) and (c), respectively. Moreover, the energy gap of (a) and (c) decreased after complexation using BF 3 .Et 2 O, indicating the reliability of the electrochemical evaluation of LUMO and HOMO energy levels. These values are the factors explaining the possible charge transfer interaction within the molecule. The absorption and emission spectra of the model compound were also simulated and compared to experimental observations in the DMF solvent. The results of DFT calculations supported the structural and spectroscopic data and confirmed the structure modification of frontier molecular orbitals for BF 2 complexes as well as tunable potentials and energy levels.
This work presents a simple synthesis of tetraaza macrocyclic Schiff base ligand (C 40 H 28 N 4 ), its complex [(C 40 H 28 N 4 )@Fe(II)], and a novel complex of magnetite Fe 3 O 4 NPs incorporated inside tetraaza macrocyclic cavity [(C 40 H 28 N 4 )@Fe 3 O 4 NPs] in order to obtain welldispersed nanoparticles. The characterization and structural identi cation were carried out by 1 H NMR, 13 C and DEPT 135 NMR spectroscopy as well by X-ray spectroscopy, FT-IR, and nally by ATG using both experimental and theoretical methods. XRD measurements indicate that the presence of Schiff's bases does not modify the crystal structure of the nanoparticles (approximately 11 nm). FT-IR was used to illuminate the presence of Fe 3 O 4 NPs in tetrahedral and octahedral sites as well as their coordination with imine (C=N) of tetraaza macrocyclic. The UV-Vis spectra and frontier molecular orbitals (FMOs) of the title compounds were calculated at TD-DFT/CAM-B3LYP-D3/6-311 G (d, p) level of theory. The corresponding calculated results yield shows a good agreement with the experimental data. The morphological characterization of the nanoparticles was carried out by SEM which revealed that the shape of the NPs was generally spherical. The SEM images also show that the nanoparticles prepared by in-situ with co-precipitation method were able to form stable complexes. Thermal characterization by ATG shows that there is 64% of the magnetite nanoparticles formed in-situ which corresponds to a grafting density of 25 mmol.g −1 .
In this study, we report the design and the synthesis of a Schiff base; Anil and its corresponding Boron Difluoride complexe; Boranil. The synthesis procedure was carried out adopting new, optimized reaction conditions. The Boranil dye presents the advantage to be emissive in solution. 1H and 19F NMR along with FTIR confirmed both compound's structure. To gain a better understanding of the solvatochromic behavior of Anil and Boranil, the dependence of the absorption spectra on the solvent's polarity was studied in depth. Thus, UV–Vis spectroscopy was performed in five selected solvents. In addition to the solvent's polarity effect, the influence of BF2 moiety introduction on the molecule's photophysical properties was also evaluated. When examining different absorption spectra, we found that the title fluorescent dye exhibited weak solvatochromic (11 nm in THF) as well as a slight redshift broader and relatively more structured absorption spectra after complexation. Besides, we investigate the obtained key structure–property relationships through DFT and TD‐DFT calculations using a 6–311++ G (d, p) basis set. Quantum chemical calculations allowed confirming proposed structures and understanding their electronic structure in larger details. Theoretical results also showed good agreement with the experimental findings. Finally, the frontier molecular orbitals were investigated to illustrate the pi‐conjugation and charge transfer effect.
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