In this paper we report a synthesis of bifunctional material. Dual magnetic and fluorescent inorganic nanoparticles, providing the ability of control by a magnetic field and a high MRI contrast along with strong photoluminescence, are widely used in biology and medicine. The current work is aimed to the combination of magnetic and luminescence properties in one nanocomposite that would be enable the engineering of unique multifunctional nanoscale devices. We studied the methods of synthesis of bifunctional nanoparticles based on luminescent luminescent carbon nanostructures and Fe3O4 nanoparticles, stabilized by ethylenediamine and citric acid.
The Raman spectra of five samples of sunflower seed oil and five samples of cold-pressed olive oil of various brands are recorded in the range of 500–2000 cm–1. Within the framework of the B3LYP/631G(d)/6-31G(d,p)/6-31+G(d,p)/6- 311G(d)/6-311G(d, p)/6-311+G(d,p) methods, the structural models of eight fatty acids (oleic, linoleic, palmitic, stearic, α-linolenic, arachidonic, eicosapentaenoic, and docosahexaenoic) are constructed, and also within the framework of the B3LYP/6-31G(d) method, the structural models of triglycerides of the first four of the above acids are obtained. The vibrational wavenumbers and intensities in the IR and Raman spectra are calculated. The Raman spectra of olive oil and sunflower seed oil were simulated by using the supermolecular approach. We investigated the dependence of the relative intensity of the vibrational bands νexp = 1660 and 1445 cm–1 on the concentration of triglycerides in oils of oleic and linoleic acids and the dependence of the intensity of these bands on the degree of saturation of fatty acids. Experimental and empirical dependences are constructed to estimate the relative concentration of triglycerides of oleic and linoleic acids in a mixture of olive oil and sunflower seed oil. The applicability of the density functional theory together with the vibrational spectroscopy for the identification of mixtures of vegetable oils is discussed.
Experimental FT-IR spectra of lemon peel are registered in the 650 - 3800 cm-1 range. The influence of peel artificial and natural dehydration on its vibrational spectrum is studied. The colored outer surface of lemon peel is proved not to have a significant impact on FT-IR spectrum. It is determined that only dehydration processes affect the FT-IR vibrational spectrum of the peel when a lemon is stored for 28 days under natural laboratory conditions. Polymer molecule models for dietary fibers, such as cellulose, hemicellulose, pectin, lignin, as well as hesperidin – flavonoid glycoside, and free moisture cluster are developed within the framework of DFT/B3LYP/6-31G(d) theoretical method. By implementing supramolecular approach, modeling of the vibrational FT-IR spectrum of lemon peel is carried out and its detailed theoretical interpretation is presented.
The calculations of the geometrical parameters, frequencies of normal fluctuations and intensity in IR-spectrums of some metalloforbids (Mg-, Zn-, Cu-, Fe-e and Ni-forbid) have been performed by the matrix isolation technique B3LYP/6-311+G (d, p). In this article the absorption bands in IRspectra sensitive to the nature of the metal’s central ion were defined too. The correlations between the force of the interaction of the central ion of the metal with porphyrin macrocycle and the series of changes in the structural parameters have been established.
This article describes the algorithm and the creation of programs for the input process automate the scaling factors of quantum mechanical force fields calculated in the natural coordinates using abinitio methods and the density functional theory (DFT-methods).
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