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May 15, 2026Ukrainian Journal of Physical OpticsOpen Access

Calculations of Optical Absorption and Fluorescence Spectra of 2,5-Di-(2-Benzoxazolyl)phenol by the MRSF-TDDFT Method

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Authors

YSY Syetov

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Overview

Calculations assess energy relationships in 2,5-di-(2-benzoxazolyl)phenol, suggesting implications for fluorescence intensity.

Key Points

  • Investigate the energy and structural relationships in 2,5-di-(2-benzoxazolyl)phenol using mixed-reference spin-flip TDDFT.
  • Applied mixed-reference spin-flip time-dependent density functional theory (MRSF-TDDFT) for calculations.
  • Analyzed energy and vertical transitions between enol and keto forms.
  • Compared calculated energies with observed maxima in fluorescence and absorption spectra.
  • Calculated vertical transition energies align well with fluorescence maxima positions.
  • Observed low fluorescence intensity associates with normal Stokes shift in spectra.
  • Model overestimates expected maxima energies in absorption spectrum.

Cite This Study

Y Syetov (2026) studied this question.

synapsesocial.com/papers/6a06b74ce7dec685947aa4c6https://doi.org/10.3116/16091833/ukr.j.phys.opt.2026.03100
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