Home / Publications / Specific features of structures and fluorescence spectra of new methoxylated bis(pentafluorophenyl)boron β-diketonates: a quantum chemical study

Specific features of structures and fluorescence spectra of new methoxylated bis(pentafluorophenyl)boron β-diketonates: a quantum chemical study

Andrey Anatol'evich Safonov 1
Andrey Anatol'evich Safonov
, 
Elena Andreevna Rykova 1
Elena Andreevna Rykova
, 
Dmitry S Ionov 1
Dmitry S Ionov
1 Photochemistry Center, Kurchatov Complex of Crystallography and Photonics, National Research Center ‘Kurchatov Institute’, 119421 Moscow, Russian Federation
10.71267/mencom.7636
Published 2025-03-31
Communication , Volume 35, Issue 3, 317-319
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Safonov A. A., Rykova E. A., Ionov D. S. Specific features of structures and fluorescence spectra of new methoxylated bis(pentafluorophenyl)boron β-diketonates: a quantum chemical study // Mendeleev Communications. 2025. Vol. 35. No. 3. pp. 317-319.
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Safonov A. A., Rykova E. A., Ionov D. S. Specific features of structures and fluorescence spectra of new methoxylated bis(pentafluorophenyl)boron β-diketonates: a quantum chemical study // Mendeleev Communications. 2025. Vol. 35. No. 3. pp. 317-319.
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TY - JOUR
DO - 10.71267/mencom.7636
UR - https://mendcomm.colab.ws/publications/10.71267/mencom.7636
TI - Specific features of structures and fluorescence spectra of new methoxylated bis(pentafluorophenyl)boron β-diketonates: a quantum chemical study
T2 - Mendeleev Communications
AU - Safonov, Andrey Anatol'evich
AU - Rykova, Elena Andreevna
AU - Ionov, Dmitry S
PY - 2025
DA - 2025/03/31
PB - Mendeleev Communications
SP - 317-319
IS - 3
VL - 35
ER -
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@article{2025_Safonov,
author = {Andrey Anatol'evich Safonov and Elena Andreevna Rykova and Dmitry S Ionov},
title = {Specific features of structures and fluorescence spectra of new methoxylated bis(pentafluorophenyl)boron β-diketonates: a quantum chemical study},
journal = {Mendeleev Communications},
year = {2025},
volume = {35},
publisher = {Mendeleev Communications},
month = {Mar},
url = {https://mendcomm.colab.ws/publications/10.71267/mencom.7636},
number = {3},
pages = {317--319},
doi = {10.71267/mencom.7636}
}
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Safonov, Andrey Anatol'evich, et al. “Specific features of structures and fluorescence spectra of new methoxylated bis(pentafluorophenyl)boron β-diketonates: a quantum chemical study.” Mendeleev Communications, vol. 35, no. 3, Mar. 2025, pp. 317-319. https://mendcomm.colab.ws/publications/10.71267/mencom.7636.

Keywords

bis(pentafluorophenyl)boron β-diketonate
charge-transfer excitation.
fluorescence spectra
local excitation
TDDFT calculations

Abstract

The structures and fluorescence spectra of the newly synthesized luminescent probe, bis(pentafluorophenyl)boron β-diketonate, and its three methoxylated derivatives were calculated at the DFT and TDDFT levels of theory with the BHandHLYP functional and the inclusion of the D3BJ dispersion correction. New interesting features were revealed in the spectra of these compounds, namely the presence of three types of transitions with local excitation and charge transfer from one or two pentafluorophenyl substituents at similar geometries of the dye molecule in the S1 state. The calculation results shed light on recently published experimental data on the fluorescence spectra of bis(pentafluorophenyl)boron β-diketonate and its methoxylated derivatives.

Funders

Russian Science Foundation
24-13-00443

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