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RAS Chemistry & Material ScienceХимия высоких энергий High Energy Chemistry

  • ISSN (Print) 0023-1193
  • ISSN (Online) 3034-6088

QUANTUM-CHEMICAL STUDY OF THE PENTAFLUORINATED DYE BORON DIFLUORIDE DIBENZOYLMETHANATE AND ITS EXCIPLEXES WITH BENZENE AND TOLUENE ON SILICA SURFACE

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PII
S3034608825060116-1
DOI
10.7868/S3034608825060116
Publication type
Article
Status
Published
Authors
A.A. Samolyga
  • Affiliation:
    National Research Center Kurchatov Institute
    Moscow Institute of Physics and Technology (National Research University)
E.A. Rykova
  • Affiliation:
    National Research Center Kurchatov Institute
    Moscow Institute of Physics and Technology (National Research University)
A.A. Safonov
  • Affiliation: National Research Center Kurchatov Institute
Volume/ Edition
Volume 59 / Issue number 6
Pages
459-466
Abstract
TDDFT calculations of 5F-DBMBF exciplexes with benzene and toluene in the gas phase and on the silica gel surface were performed. The formation energies of exciplexes and adsorption energies of the dye on silica gel, as well as the transition wavelengths in the fluorescence spectra of isolated and adsorbed exciplexes were calculated. The presence of different in magnitude and oppositely directed spectral shifts upon the adsorption of DBMBF and 5F-DBMBF exciplexes on silica was shown. The values of of Mulliken charges on atoms, electron density transfer in the exciplexes, and its change upon the adsorption of the exciplexes on silica were calculated. It is shown that the introduction of fluorine atoms as a strong acceptors, into the DBMBF molecule leads to an increase in the interaction energy of the dye molecule with the silica surface and in the energy of formation of the exciplexes, increases electron density transfer in the exciplexes and the bathochromic shift of the exciplex fluorescence spectrum compared to the spectrum of the free dye. Calculations predict an extremely weak hypsochromic shift in the fluorescence spectra of 5F-DBMBF exciplexes with benzene and a weak bathochromic shift in the spectra of 5F-DBMBF exciplexes with toluene upon adsorption on silica.
Keywords
5F-DBMBF эксиплекс адсорбция на силикагеле TDDFT перенос электронной плотности
Date of publication
25.07.2025
Year of publication
2025
Number of purchasers
0
Views
14

References

  1. 1. Chen P.-Z., Niu L.-Y., Chen Y.-Z., Yang Q.-Z. // Coord. Chem. Rev. 2017. V. 350. P. 196.
  2. 2. Tanaka K., Chujo Y. // NPG Asia Mater. 2015. V. 7. № 11. P. e223.
  3. 3. Li D., Zhang H., Wang Y. // Chem. Soc. Rev.2013. V. 42. № 21. P. 8416.
  4. 4. Morris W.A., Liu T., Fraser C.L. // J. Mater. Chem. C. 2015. V. 3. № 2. P. 352.
  5. 5. Sagawa T., Ito F., Sakai A., Ogata Y., Tanaka K., Ikeda H. // Photochem. Photobiol. Sci. 2016. V. 15. № 3. P. 420.
  6. 6. Liu T., Chien A.D., Lu J., Zhang G., Fraser C.L. // J. Mater. Chem. 2011. V. 21. № 23. P. 8401.
  7. 7. Mizuno Y., Yisilamu Y., Yamaguchi T., Tomura M., Funaki T., Sugihara H., Ono K. // Chem. – A Eur. J. 2014. V. 20. № 41. P. 13286.
  8. 8. Samonina-Kosicka J., Weitzel D.H., Hofmann C.L., Hendargo H., Hanna G., Dewhirst M.W., Palmer G.M., Fraser C.L. // Macromol. Rapid Commun. 2015. V. 36. № 7. P. 694.
  9. 9. Daly M.L., Kerr C., DeRosa C.A., Fraser C.L. // ACS Appl. Mater. Interfaces. 2017. V. 9. № 37. P. 32008.
  10. 10. Chaudhuri T., Salampuria S., Mukhopadhyay C., Tapaswi P. K., Chattopadhyay S., Banerjee M. // J. Photochem. Photobiol. A Chem. 2012. V. 248. P. 55.
  11. 11. Zhang X., Liu X., Lu R., Zhang H., Gong P. // J. Mater. Chem. 2012. V. 22. № 3. P. 1167.
  12. 12. Shen Z., Gao Yu, Li M., Zhang Ya., Xu K., Gong Sh., Wang Zh., Wang Sh. // Spectrochim. Acta A. 2022. V. 281. 121609.
  13. 13. Sazhnikov V.A., Aristarkhov V.M., Mirochnik A.G., Fedorenko E.V., Alfimov M. V. // Dokl. Phys. Chem. 2011. V. 437. № 1. P. 35.
  14. 14. Sazhnikov V.A., Muzafarov A.M., Kopysov V.N., Aristarkhov V.M., Kononevich Yu.N., Meshkov I.B., Voronina N.V., Alfimov M.V. // Nanotechnologies Russ. 2012. V. 7. № 1–2. P. 6.
  15. 15. Ionov D.S., Sazhnikov V.A., Yurasik G.A., Antonov A.V., Kononevich Yu.N., Alfimov M.V. // High Energy Chem. 2015. V 49. № 3. P. 183.
  16. 16. Sazhnikov V.A., Aristarkhov V.M., Safonov A.A., Bagatur’yants A.A., Mirochnik A.G., Fedorenko E.V., Alfimov M. V. // High Energy Chem. 2011. V. 45. № 4. P. 315.
  17. 17. Kononevich Yu.N., Sazhnikov V.A., Belova A.S., Korlyukov A.A., Volodin A.D., Safonov A.A., Yurasik G.A., Ionov D.S., Muzafarov A.M. // New J. Chem. 2019. V. 43. № 35. P. 13725.
  18. 18. Kononevich Yu.N., Surin N.M., Sazhnikov V.A., Svidchenko E.A., Aristarkhov V.M., Safonov A.A., Bagaturyants A.A., Alfimov M.V., Muzafarov A.M. // Spectrochim. Acta A. 2017. V. 175. P. 177.
  19. 19. Louis M., Guillot R., Metivier R., Allain C. // Photochem. Photobiol. Sci. 2018. V. 17. № 6. P. 822.
  20. 20. Xu S., Evans R.E., Liu T., Zhang G., Demas J.N., Trindle C.O., Fraser C.L. // Inorg. Chem. 2013. V. 52. № 7. P. 3597.
  21. 21. Chibani S., Charaf-Eddin A., Mennucci B., Le Guennic B., Jacquemin D. // J. Chem. Theory Comput. 2014. V. 10. P. 805.
  22. 22. D’Aleo A., Gachet D., Heresanu V., Giorgi M., Fages F. // Chem. A Eur. J. 2012. V. 18. № 40. P. 12764.
  23. 23. Nagai A., Kokado K., Nagata Y., Arita M., Chujo Y. // J. Org. Chem. 2008 V. 73. № 21. P. 8605.
  24. 24. Nagai A., Kokado K., Nagata Y., Chujo. Y. // Macromolecules. 2008. V. 41. № 22. P. 8295.
  25. 25. Самолыга А.А. Структура и спектры эксиплексов дибензоилметаната дифторида бора, адсорбированного на силикагеле, с бензолом и толуолом по данным квантовохимических расчетов. Материалы Международной научной конференции студентов, аспирантов и молодых ученых “Ломоносов-2022”, секция “Химия”. М.: Издательство “Перо”, 2022. – 72 МБ. [Электронное издание], ISBN 978-5-00204190-9, с. 739.
  26. 26. Neese F. // Wiley Interdiscip. Rev.: Comput. Mol. Sci. 2012. V. 2. № 1. P. 73.
  27. 27. Neese F. // Wiley Interdiscip. Rev.: Comput. Mol. Sci., 2017. V. 8. № 1. P. e1327.
  28. 28. Neese F., Wennmohs F., Becker U., Riplinger C. // J. Chem. Phys. 2020. V. 152. № 22. 224108.
  29. 29. Becke A.D. // J. Chem. Phys. 1993. V. 98. № 2. P. 1372.
  30. 30. Liao M.-S., Lu Y., Parker V.D., Scheiner S. // J. Phys. Chem. A. 2003. V. 107. № 8. P. 8939.
  31. 31. Liao M.-S., Lu Y., Scheiner S. // J. Comput. Chem. 2003. V. 24. № 5. P. 623.
  32. 32. Safonov A.A., Bagaturyants A.A., Sazhnikov V.A. // J. Phys. Chem. A. 2015. V. 119. № 29. P. 8182.
  33. 33. Safonov A.A., Bagaturyants A.A., Sazhnikov V.A. // J. Mol. Model. 2017. V. 23. № 4. P. 164.
  34. 34. Safonov A.A., Bagaturyants A.A., Sazhnikov V.A. // High Energy Chem. 2014. V. 48. № 1. P. 24–29.
  35. 35. Schaefer A., Horn H., Ahlrichs R. // J. Chem. Phys. 1992. V. 97. № 4. P. 2571.
  36. 36. Schaefer A., Huber C., Ahlrichs R. // J. Chem. Phys. 1994. V. 100. № 8. P. 5829.
  37. 37. Grimme S., Ehrlich S., Goerigk L. // J. Comput. Chem. 2011. V. 32. № 8. P. 1456.
  38. 38. Kruse H., Goerigk L., Grimme S. // J. Org. Chem. 2012. V. 77. № 23. P. 10824.
  39. 39. Chashchikhin V., Rykova E., Bagaturyants A. // Phys. Chem. Chem. Phys. 2011. V. 13. № 4. P. 1440.
  40. 40. Cogne-Laage E., Allemand J.-F., Ruel O., Baudin J.-B., Croquette V., Blanchard-Desce M., Jullien L. // Chemistry. 2004. V. 10. № 6. P. 1445–1455.
  41. 41. Chow Y.L., Johansson C.I. // J. Phys. Chem. 1995. V. 99. № 49. P. 17558–17565.
  42. 42. Ionov D.S., Sazhnikov V.A., Yurasik G.A., Antonov A.V., Kononevich Yu.N., Alfimov M. // High Energy Chem. 2015. V. 49. №. 3. P. 183–188.
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