A. A. Samolyga, A. A. Safonov, E. A. Rykova, “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 Commun., 34:1 (2024), 131

Communications

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. A. Samolyga^ab, A. A. Safonov^a, E. A. Rykova^ab

^a Photochemistry Center, FSRC ‘Crystallography and Photonics’, Russian Academy of Sciences, Moscow, Russian Federation
^b Moscow Institute of Physics and Technology (National Research University), Dolgoprudny, Moscow Region, Russian Federation

Аннотация: 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.

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

Язык публикации: английский

DOI: 10.1016/j.mencom.2024.01.040

	*Дополнительные материалы:*
		Supplementary_data_1.pdf	1.3 Mb