Investigation of the Spectra of Electronic Transitions in Small Clusters of the Pigment Yellow 3

A. A. Degtyarev; Дегтярев А. А.; D. P. Rostova; Ростова Д. П.; T. P. D’yachkova; Дьячкова Т. П.; A. V. Trishina; Тришина А. В.

doi:10.31857/S0044453723100059

Investigation of the Spectra of Electronic Transitions in Small Clusters of the Pigment Yellow 3

Authors: Degtyarev A.A.¹, Rostova D.P.¹, D’yachkova T.P.¹, Trishina A.V.¹
Affiliations:
1. Tambov State Technical University
Issue: Vol 97, No 10 (2023)
Pages: 1447-1456
Section: СТРОЕНИЕ ВЕЩЕСТВА И КВАНТОВАЯ ХИМИЯ
Submitted: 26.02.2025
Published: 01.10.2023
URL: https://permmedjournal.ru/0044-4537/article/view/668649
DOI: https://doi.org/10.31857/S0044453723100059
EDN: https://elibrary.ru/IHRLJV
ID: 668649

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Abstract
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Abstract

Electronic absorption spectra were calculated in the visible region for clusters of the pigment Yellow 3 that comprise one, two, and four molecules. The geometry was optimized by the PBEh-3c and B3LYP-D4/def2-SVPD methods. The results obtained by the B3LYP-D4/def2-SVPD method correlate best with the experimental data. The spectral characteristics were calculated by the TD-DFT and sTD-DFT methods with the PBE0 functional and the def2-SVPD basis set. By analyzing the natural transition orbitals (NTOs) and changing the electron density during the formation of excited states of the studied clusters, it was shown that the main contribution to the spectral lines in the visible range is made by the density transfer from the aromatic rings to the nitro group and the conjugated bond system in the center of the molecule. In this case, for the crystalline state of matter, all excited states are delocalized, and the main contribution to the intermolecular transfer of the electron density is made by the formation of excitons.

Keywords

pigment Yellow 3, visible spectrum, TD-DFT, sTD-DFT, molecular cluster

References

Лаптев Н.Г., Богословский А.М. Химия красителей. М.: Химия, 1970. 424 с.
Whitaker A. // Zeitschrift für Kristallographie – Crystalline Materials. 1983. V. 163. P. 19. https://doi.org/10.1524/zkri.1983.163.14.19
Венкатараман К. Химия синтетических красителей. Т. 3. Л.: Химия, 1974. 464 с.
Венкатараман К. Химия синтетических красителей. Т. 4. Л.: Химия, 1975. 488 с.
Ибраев Н.Х., Селиверстова Е.В., Артюхов В.Я. // Изв. вузов. Физика. 2014. Т. 57. № 9. С. 9.
Whitaker A. // J. of the Society of Dyers and Colourists. 1983. V. 99. P. 121.
Grimme S., Brandenburg J.G., Bannwarth C., Hansen A. // J. of Chemical Physics. 2015. V. 143. № 5. P. 054107. https://doi.org/10.1063/1.4927476
Lee C., Yang W., Parr R.G. // Phys. Rev B. 1988. V. 37. P. 785. https://doi.org/10.1103/PhysRevB.37.785
Caldeweyher E., Ehlert S., Hansen A. // J. of Chemical Physics. 2019. V. 150. № 15. P. 154122. https://doi.org/10.1063/1.5090222
Rappoport D., Furche F. // Ibid. 2010. V. 133. № 13. P. 134105-11. https://doi.org/10.1063/1.3484283
Runge E., Gross E.K.U. // Physical Review Letters. 1984. V. 52. № 12. P. 997. https://doi.org/10.1103/physrevlett.52.997
Bannwarth C., Grimme S. // Computational and Theoretical Chemistry. 2014. V. 1040–1041. P. 45. https://doi.org/10.1016/j.comptc.2014.02.023
De Wergifosse M., Seibert J., Grimme S. // The J. of Chemical Physics. 2020. V. 153. № 8. P. 084116. https://doi.org/10.1063/5.0020543
Perdew J.B., Ernzerhof M., Burke K. // J. Chem. Phys. 1996. V. 105. № 22. P. 9982. https://doi.org/10.1063/1.472933
Jacquemin D., Perpète E.A., Scuseria G.E. et al. // J. of Chemical Theory and Computation. 2008. V. 4. № 1. P. 123. https://doi.org/10.1021/ct700187z
Jacquemin D., Planchat A., Adamo C., Mennucci B. // J.of Chemical Theory and Computation. 2012. V. 8. № 7. P. 2359. https://doi.org/10.1021/ct300326f
Jacquemin D., Perpète E.A., Ciofini I., Adamo C. // Theoretical Chemistry Accounts. 2008. V. 120. № 4–6. P. 405. https://doi.org/10.1007/s00214-008-0424-9
Han J., Liu X., Sun C. et al. // RSC Advances. 2018. V. 8. № 52. P. 29589. https://doi.org/10.1039/c8ra05812a
Tsai H.-H.G., Sun H.-L.S., Tan C.-J. // The J. of Physical Chemistry A. 2010. V. 114. № 12. P. 4065. https://doi.org/10.1021/jp100022y
Mahamiya V., Bhattacharyya P., Shukla A. // ACS Omega. 2022. V. 7. P. 48261. https://doi.org/10.1021/acsomega.2c06373
Rappoport D., Furche F. // The Journal of Chemical Physics. 2010. V. 133. № 13. P. 134105. 10.1063/1.3484283' target='_blank'>https://doi.org/doi: 10.1063/1.3484283.
Mera-Adasme R., Xu W.-H., Sundholm D., Mendizabal F. // Physical Chemistry Chemical Physics. 2016. V. 18. № 40. P. 27877. 10.1039/c6cp04627d' target='_blank'>https://doi.org/doi: 10.1039/c6cp04627d.
Neese F. // WIREs Comput Mol Sci. 2017. V. 8. № 1. P. e1327. https://doi.org/10.1002/wcms.1327
Allouche A.R. // J. of Computational Chemistry. 2011. V. 32. P. 174. https://doi.org/10.1002/jcc.21600
Berraud-Pache R., Neese F., Bistoni G., Izsák R. // J. Chem. Theory Comput. 2020. V. 16. № 1. P. 564. https://doi.org/10.1021/acs.jctc.9b00559
Martin R.L. // The J. of Chemical Physics. 2003. V. 118. № 11. P. 4775. https://doi.org/10.1063/1.1558471