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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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Authors

ASA.A. Samolyga

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Overview

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

Key Points

  • 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.

Cite This Study

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

synapsesocial.com/papers/6980fe00c1c9540dea80fba1https://doi.org/10.7868/s3034608825060116
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