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The study aims to investigate the properties of 5F-DBMBF exciplexes with benzene and toluene on silica surfaces using TDDFT calculations.

February 2, 2026Химия высоких энергий / High Energy Chemistry

Quantum-Chemical Study of the Pentafluorinated Dye Boron Difluoride Dibenzoylmethanate and Its Exciplexes With Benzene and Toluene on Silica Surface

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Quantum-chemical analysis demonstrates fluorescence behavior in exciplexes on silica, indicating significant interaction effects.

The study aims to investigate the properties of 5F-DBMBF exciplexes with benzene and toluene on silica surfaces using TDDFT calculations.
Performed TDDFT calculations for 5F-DBMBF exciplexes in gas phase and on silica surface.
Calculated formation and adsorption energies for exciplexes and dyes.
Analyzed transition wavelengths in fluorescence spectra of isolated and adsorbed exciplexes.
Examined changes in electron density and Mulliken charges upon adsorption.
Observed significant spectral shifts in fluorescence spectra due to exciplex adsorption on silica.
Fluorine atoms increased interaction energy with silica and enhanced formation energy of exciplexes.
Predicted weak hypsochromic shift with benzene and weak bathochromic shift with toluene upon adsorption.

A.A. Samolyga (2025) studied this question.

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