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 language | English |
|---|---|
| Pages (from-to) | 122-125 |
| Number of pages | 4 |
| Journal | Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy |
| Volume | 99 |
| DOIs | |
| Publication status | Published - 15 Dec 2012 |
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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 journal › Article
}
TY - JOUR
T1 - Theoretical investigation of fluorescence properties of EDTA and DTPA substituted tetraphenylporphyrin molecules
AU - Valiev, R. R.
AU - Kalugina, Yu N.
AU - Cherepanov, V. N.
PY - 2012/12/15
Y1 - 2012/12/15
N2 - 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.
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.
KW - Internal conversion
KW - Intersystem crossing
KW - Photophysics
KW - Porphyrins
KW - Quantum yields
UR - http://www.scopus.com/inward/record.url?scp=84867132561&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=84867132561&partnerID=8YFLogxK
U2 - 10.1016/j.saa.2012.08.080
DO - 10.1016/j.saa.2012.08.080
M3 - Article
VL - 99
SP - 122
EP - 125
JO - Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy
JF - Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy
SN - 1386-1425
ER -