Physical and chemical aspects of the study of clusters, nanostructures and nanomaterials
Founded at 2009

Computer quantum-chemical modeling of the interaction of selenium nanoparticles with quaternary ammonium compounds

A.V. Blinov, M.A. Pirogov, A.A. Gvozdenko, A.B. Golik, Z.A. Rekhman, M.A. Kolodkin, D.D. Filippov

North Caucasus Federal University

DOI: 10.26456/pcascnn/2023.15.357

Original article

Abstract: In this paper, a computer quantum-chemical simulation of the interaction of selenium nanoparticles with quaternary ammonium compounds was carried out, in which models of molecular complexes, electron density distribution, as well as higher populated and lower free molecular orbitals were obtained. For the presented molecular systems, the total energy of the molecular complex E, the difference in the energy of the quaternary ammonium compound molecule and the system «quaternary ammonium compound-selenium nanoparticles» ΔE, the energy of the highest occupied molecular orbital EHOMO, the energy of the lowest unoccupied molecular orbital ELUMO, and the chemical rigidity of the system η were calculated. As a result of data analysis, it was found that the interaction of selenium nanoparticles with quaternary ammonium compounds is energetically advantageous (ΔE > 11991 kcal/mol). The optimal system of interaction of selenium nanoparticles with quaternary ammonium compounds is the «cetyltrimethylammonium chloride-selenium nanoparticles» system, which is due to the highest value of the energy difference (ΔE = 11991,79 kcal/mol). Based on the analysis of the obtained models of molecular systems, it was found that when a quaternary ammonium compound interacts with selenium nanoparticles, the electron density is shifted and new molecular orbitals are formed, which indicate formation of a chemical interaction between the molecules. Next, IR spectroscopy of selenium nanoparticles stabilized with cetyltrimethylammonium chloride was performed. Based on the data obtained, it is found that there is a decrease in the intensity of the bands, in comparison with the IR spectrum of cetyltrimethylammonium chloride, in the regions from 2851 to 3026 cm-1 and from 1265 to 1377 cm-1, characteristic of the CH2 and CH3 groups, which indicates the presence of cetyltrimethylammonium chloride molecules oriented with the hydrophobic side to selenium particles on their surface. After that, the morphology of selenium particles was studied using the transmission electron microscopy method. As a result of the analysis of transmission electron microscopy images, the formation the layer of the quaternary ammonium compound on the surface of selenium particles with a diameter of 25 to 60 nm was confirmed.

Keywords:

  • Andrey V. Blinov – Ph. D., acting head of the Department of Physics and Technology of Nanostructures and Materials, Faculty of Physics and Technology, North Caucasus Federal University
  • Maxim A. Pirogov – 4th year student of the Department of Physics and Technology of Nanostructures and Materials, Faculty of Physics and Technology, North Caucasus Federal University
  • Alexey A. Gvozdenko – assistant of the Department of Physics and Technology of Nanostructures and Materials, Faculty of Physics and Technology, North Caucasus Federal University
  • Alexey B. Golik – assistant of the Department of Physics and Technology of Nanostructures and Materials, Faculty of Physics and Technology, North Caucasus Federal University
  • Zafar A. Rekhman – Assistant, Department of Physics and Technology of Nanostructures and Materials, Faculty of Physics and Technology, North Caucasus Federal University
  • Maxim A. Kolodkin – Head of the Educational and Laboratory Complex, Department of Physics and Technology of Nanostructures and Materials of the Faculty of Physics and Technology, North Caucasus Federal University
  • Dionis D. Filippov – 3rd year student, Department of Physics and Technology of Nanostructures and Materials, Faculty of Physics and Technology, North Caucasus Federal University

Reference:

Blinov, A.V. Computer quantum-chemical modeling of the interaction of selenium nanoparticles with quaternary ammonium compounds / A.V. Blinov, M.A. Pirogov, A.A. Gvozdenko, A.B. Golik, Z.A. Rekhman, M.A. Kolodkin, D.D. Filippov // Physical and chemical aspects of the study of clusters, nanostructures and nanomaterials. — 2023. — I. 15. — P. 357-366. DOI: 10.26456/pcascnn/2023.15.357. (In Russian).

Full article (in Russian): download PDF file

References:

1. Ibragimova M.Ya., Sabirova L.Ya., Berezkina E.S. et al. Vzaimosvyaz' disbalansa makro i mikroelementov i zdorov'e naseleniya (obzor literatury) [The relationship of the imbalance of macro-and microelements and the health of the population (review)], Kazanskii meditsinskii zhurnal [Kazan medical journal], 2011, vol. 92, no. 4, pp. 606-609. (In Russian).
2. Poluboyarinov P.A., Elistratov D.G., Shvets V.I. Metabolizm i mekhanizm toksichnosti selensoderzhashchikh preparatov, ispol'zuemykh dlya korrektsii defitsita mikroelementa selena [Metabolism and mechanism of toxicity of selenium-containing supplements used for optimizing human selenium status], Tonkie Khimicheskie Tekhnologii [Fine Chemical Technologies], 2019, vol. 14, no. 1, pp. 5-24. DOI: 10.32362/2410-6593-2019-14-1-5-24.
3. Reshetnik L.A., Parfjonova E.O. Selen i zdorov'e cheloveka (obzor literatury) [Selenium and people’s health (literary review)]. Ehkologiya morya [Ecology of the sea], 2000, vol. 54, pp. 20-25. (In Russian).
4. Kopeikin V.V., Valueva S.V., Kipper A.I., Borovikova L.N., Filippov A.P. Synthesis of selenium nanoparticles in aqueous solutions of poly(vinylpyrrolidone) and morphological characteristics of the related nanocomposites, Polymer Science, Series A, 2003, vol. 45, issue 4, pp. 374-379.
5. Apryatina K.V., Veselov V.S., Smirnova L.A. et al. Synthesis of a bioactive composition of chitosan–selenium nanoparticles, Applied Biochemistry and Microbiology, 2022, vol. 58, issue 2, pp. 126-131. DOI: 10.1134/S0003683822020028.
6. Blinov A.V., Maglakelidze D.G., Brazhko E.A. et al. Optimization of the technique for obtaining selenium nanoparticles stabilized with cocamidopropyl betaine, Russian Journal of General Chemistry, 2022, vol. 92, issue 12, pp. 2939-2943. DOI: 10.1134/s1070363222120489.
7. Nevidimov A.V., Razumov V.F. On stabilization of colloidal quantum dots of cadmium selenide in the presence of octadecylphosphonic acid, Colloid Journal, 2018, vol. 80, issue 1, pp. 73-80. DOI: 10.1134/S1061933X18010088.
8. Gafner Y.Ya., Ryzhkova D.A. Vliyanie atomov zolota na stroenie nanochastits Cu-Au pri modelirovanii protsessa gazofaznogo sinteza [Influence of gold atoms on the structure of Cu-Au nanoparticles at simulation of the process of gas-phase synthesis]. Fiziko-khimicheskie aspekty izucheniya klasterov, nanostruktur i nanomaterialov [Physical and chemical aspects of the study of clusters, nanostructures and nanomaterials], 2022, issue 14, pp. 399-407. DOI: 10.26456/pcascnn/2022.14.399.
9. Kolosov A.Yu., Sdobnyakov N.Yu., Komarov P.V. et al. Modelirovanie protsessa koalestsentsii nanochastits zolota metodom Monte-Karlo [Simulation of the coalescence process of gold nanoparticles by Monte-Carlo method], Fiziko-khimicheskie aspekty izucheniya klasterov, nanostruktur i nanomaterialov [Physical and chemical aspects of the study of clusters, nanostructures and nanomaterials], 2012, issue 4, pp. 129-142. (In Russian).
10. Beznosyuk S.A., Vazhenin S.V., Zhukovskii M.S. et al. Komp'yuternoe modelirovanie algoritmicheskoj evolyutsii kvantovo-razmernykh nanochastits [Computer modeling of algorithmic evolution of quantumdimensional nanoparticles], Fundamental’nye problemy sovremennogo materialovedenia [Basic Problems of Material Science], 2006, vol. 3, no. 4, pp. 7-14. (In Russian).
11. Solov'ev M.E., Irzhak V.I. Quantum-chemical simulation of nanoparticle formation from copper carboxylates, Colloid Journal, 2015, vol. 77, issue 3, pp. 353-358. DOI: 10.1134/S1061933X15030187.
12. Blinov A.V., Yasnaya M.A., Blinova A.A. et al. Komp'yuternoe kvantovo-khimicheskoe modelirovanie polimernoj stabilizatsii nanochastits serebra [Computer quantum-chemical simulation of polymeric stabilization of silver nanoparticle], Fiziko-khimicheskie aspekty izucheniya klasterov, nanostruktur i nanomaterialov [Physical and chemical aspects of the study of clusters, nanostructures and nanomaterials], 2019, issue 11, pp. 414-421. DOI: 10.26456/pcascnn/2019.11.414. (In Russian).
13. Tsirel'son V.G. Kvantovaya khimiya. Molekuly, molekulyarnye sistemy i tvyordye tela: uchebnoe posobie dlya vuzov [Quantum chemistry. Molecules, molecular systems and solids: study guide for universities], 2-nd ed. Moscow, BINOM. Laboratoriya znanij Publ., 2021 – 522 p. (In Russian).
14. Q-Chem 6.1 User’s Manual. Available at:https://manual.q-chem.com/latest/ (accessed 02.06.2023).
15. IQmol Molecular Viewer. Available at: www.url: http://www.iqmol.org/ (accessed 02.06.2023).

⇐ Prevoius journal article | Content | Next journal article ⇒