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Quantum chemical investigation of the formation mechanism, structures and spectra of dibenzofuran excimer and dibenzofuran--fluorene exciplex

Andrey Anatol'evich Safonov 1
Andrey Anatol'evich Safonov
, 
Elena Andreevna Rykova 1
Elena Andreevna Rykova
1 National Research Centre 'Kurchatov Institute', Kurchatov Complex of Crystallography and Photonics, Photochemistry Center, 123182 Moscow, Russian Federation
10.71267/mencom.7876
Published 2026-03-24
Communication , Volume 36, Issue 3, 264-266
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Safonov A. A., Rykova E. A. Quantum chemical investigation of the formation mechanism, structures and spectra of dibenzofuran excimer and dibenzofuran--fluorene exciplex // Mendeleev Communications. 2026. Vol. 36. No. 3. pp. 264-266.
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Safonov A. A., Rykova E. A. Quantum chemical investigation of the formation mechanism, structures and spectra of dibenzofuran excimer and dibenzofuran--fluorene exciplex // Mendeleev Communications. 2026. Vol. 36. No. 3. pp. 264-266.
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TY - JOUR
DO - 10.71267/mencom.7876
UR - https://mendcomm.colab.ws/publications/10.71267/mencom.7876
TI - Quantum chemical investigation of the formation mechanism, structures and spectra of dibenzofuran excimer and dibenzofuran--fluorene exciplex
T2 - Mendeleev Communications
AU - Safonov, Andrey Anatol'evich
AU - Rykova, Elena Andreevna
PY - 2026
DA - 2026/03/24
PB - Mendeleev Communications
SP - 264-266
IS - 3
VL - 36
ER -
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@article{2026_Safonov,
author = {Andrey Anatol'evich Safonov and Elena Andreevna Rykova},
title = {Quantum chemical investigation of the formation mechanism, structures and spectra of dibenzofuran excimer and dibenzofuran--fluorene exciplex},
journal = {Mendeleev Communications},
year = {2026},
volume = {36},
publisher = {Mendeleev Communications},
month = {Mar},
url = {https://mendcomm.colab.ws/publications/10.71267/mencom.7876},
number = {3},
pages = {264--266},
doi = {10.71267/mencom.7876}
}
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Safonov, Andrey Anatol'evich, and Elena Andreevna Rykova. “Quantum chemical investigation of the formation mechanism, structures and spectra of dibenzofuran excimer and dibenzofuran--fluorene exciplex.” Mendeleev Communications, vol. 36, no. 3, Mar. 2026, pp. 264-266. https://mendcomm.colab.ws/publications/10.71267/mencom.7876.

Keywords

Charge transfer
excimer
exciplex
TD DFT
van der Waals complex

Abstract

Using the TD DFT method, the structures, formation energies and spectral properties of the dibenzofuran excimer and dibenzofuran--fluorene exciplex, as well as the preceding van der Waals complexes, were calculated, and the most probable mechanisms for excimer and exciplex formation were determined. The results elucidate the overall mechanism of exciplex formation by different molecules.

Funders

Ministry of Education and Science of the Russian Federation

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