Theoretical investigation of fluorescence properties of EDTA and DTPA substituted tetraphenylporphyrin molecules

R. R. Valiev, Yu N. Kalugina, V. N. Cherepanov

Research output: Contribution to journalArticle

4 Citations (Scopus)

Abstract

The matrix elements of spin-orbit coupling operator (HSO) and non-adiabatic coupling operator (Ω) for the H2ATPP-EDTA and H2ATPP-DTPA molecules were calculated using INDO method. Rate constants of internal conversion and of intersystem crossing were calculated using the values of matrix elements of HSO and Ω operators and excitation energies both calculated with the ADC(2) and TDDFT methods and obtained from experimental data. Results of calculations show that the probability of radiationless deactivation in internal conversion channel is greater than the probability of radiationless transition in intersystem crossing channel for considered molecules. Obtained theoretical values of fluorescence quantum yield have good agreement with their experimental values.

Original languageEnglish
Pages (from-to)122-125
Number of pages4
JournalSpectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy
Volume99
DOIs
Publication statusPublished - 15 Dec 2012

Fingerprint

Pentetic Acid
ethylenediaminetetraacetic acids
Ethylenediaminetetraacetic acid
Edetic Acid
Fluorescence
internal conversion
operators
fluorescence
Molecules
Excitation energy
Quantum yield
molecules
Rate constants
Orbits
deactivation
orbits
matrices
excitation
tetraphenylporphyrin
energy

Keywords

  • Internal conversion
  • Intersystem crossing
  • Photophysics
  • Porphyrins
  • Quantum yields

ASJC Scopus subject areas

  • Analytical Chemistry
  • Atomic and Molecular Physics, and Optics
  • Instrumentation
  • Spectroscopy

Cite this

Theoretical investigation of fluorescence properties of EDTA and DTPA substituted tetraphenylporphyrin molecules. / Valiev, R. R.; Kalugina, Yu N.; Cherepanov, V. N.

In: Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy, Vol. 99, 15.12.2012, p. 122-125.

Research output: Contribution to journalArticle

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AB - The matrix elements of spin-orbit coupling operator (HSO) and non-adiabatic coupling operator (Ω) for the H2ATPP-EDTA and H2ATPP-DTPA molecules were calculated using INDO method. Rate constants of internal conversion and of intersystem crossing were calculated using the values of matrix elements of HSO and Ω operators and excitation energies both calculated with the ADC(2) and TDDFT methods and obtained from experimental data. Results of calculations show that the probability of radiationless deactivation in internal conversion channel is greater than the probability of radiationless transition in intersystem crossing channel for considered molecules. Obtained theoretical values of fluorescence quantum yield have good agreement with their experimental values.

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