Home / Publications / A simple method for calibration of hybrid exchange-correlation functionals for precise calculations of fluorescence wavelengths of dibenzoylmethanatoboron difluoride exciplexes with benzene, alkylbenzenes and pyridine

A simple method for calibration of hybrid exchange-correlation functionals for precise calculations of fluorescence wavelengths of dibenzoylmethanatoboron difluoride exciplexes with benzene, alkylbenzenes and pyridine

Alexander Alexandrovich Samolyga 1, 2
Alexander Alexandrovich Samolyga
, 
Andrey Anatol'evich Safonov 1
Andrey Anatol'evich Safonov
, 
Elena Andreevna Rykova 1, 2
Elena Andreevna Rykova
1 Photochemistry Center, FSRC ‘Crystallography and Photonics’, Russian Academy of Sciences, Moscow, Russian Federation
2 Moscow Institute of Physics and Technology (National Research University), Dolgoprudny, Moscow Region, Russian Federation
10.1016/j.mencom.2024.01.040
Published 2023-12-25
Communication , Volume 34, Issue 1, 131-133
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Samolyga A. A., Safonov A. A., Rykova E. A. A simple method for calibration of hybrid exchange-correlation functionals for precise calculations of fluorescence wavelengths of dibenzoylmethanatoboron difluoride exciplexes with benzene, alkylbenzenes and pyridine // Mendeleev Communications. 2023. Vol. 34. No. 1. pp. 131-133.
GOST all authors (up to 50) Copy
Samolyga A. A., Safonov A. A., Rykova E. A. A simple method for calibration of hybrid exchange-correlation functionals for precise calculations of fluorescence wavelengths of dibenzoylmethanatoboron difluoride exciplexes with benzene, alkylbenzenes and pyridine // Mendeleev Communications. 2023. Vol. 34. No. 1. pp. 131-133.
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TY - JOUR
DO - 10.1016/j.mencom.2024.01.040
UR - https://mendcomm.colab.ws/publications/10.1016/j.mencom.2024.01.040
TI - A simple method for calibration of hybrid exchange-correlation functionals for precise calculations of fluorescence wavelengths of dibenzoylmethanatoboron difluoride exciplexes with benzene, alkylbenzenes and pyridine
T2 - Mendeleev Communications
AU - Samolyga, Alexander Alexandrovich
AU - Safonov, Andrey Anatol'evich
AU - Rykova, Elena Andreevna
PY - 2023
DA - 2023/12/25
PB - Mendeleev Communications
SP - 131-133
IS - 1
VL - 34
ER -
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@article{2023_Samolyga,
author = {Alexander Alexandrovich Samolyga and Andrey Anatol'evich Safonov and Elena Andreevna Rykova},
title = {A simple method for calibration of hybrid exchange-correlation functionals for precise calculations of fluorescence wavelengths of dibenzoylmethanatoboron difluoride exciplexes with benzene, alkylbenzenes and pyridine},
journal = {Mendeleev Communications},
year = {2023},
volume = {34},
publisher = {Mendeleev Communications},
month = {Dec},
url = {https://mendcomm.colab.ws/publications/10.1016/j.mencom.2024.01.040},
number = {1},
pages = {131--133},
doi = {10.1016/j.mencom.2024.01.040}
}
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Samolyga, Alexander Alexandrovich, et al. “A simple method for calibration of hybrid exchange-correlation functionals for precise calculations of fluorescence wavelengths of dibenzoylmethanatoboron difluoride exciplexes with benzene, alkylbenzenes and pyridine.” Mendeleev Communications, vol. 34, no. 1, Dec. 2023, pp. 131-133. https://mendcomm.colab.ws/publications/10.1016/j.mencom.2024.01.040.
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Keywords

charge transfer exciplex
exchange–correlation functional
fluorescence wavelength.
Hartree–Fock exchange energy
quantum chemistry
time-dependent density functional theory

Abstract

A simple approach to precise calculation of fluorescence wavelengths of charge-transfer exciplexes formed by dibenzoylmethanatoboron difluoride (DBMBF2) with benzene, alkylbenzenes and pyridine by varying the percentage of Hartree-Fock exchange energy (HFX) in the hybrid BHHLYP exchange-correlation functional is proposed. A correlation revealed between the optimal HFX parameter and the degree of charge transfer (CT) in the exciplexes provides a basis for the pre-assessment of the required HFX parameter in the BHHLYP functional from the calculated CT value in an exciplex of interest.

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