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

Abstract

The matrix elements of spin-orbit coupling operator (H_SO) 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 H_SO 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	https://doi.org/10.1016/j.saa.2012.08.080
Publication status	Published - 15 Dec 2012

Keywords

Internal conversion
Intersystem crossing
Photophysics
Porphyrins
Quantum yields

ASJC Scopus subject areas

Analytical Chemistry
Atomic and Molecular Physics, and Optics
Instrumentation
Spectroscopy

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10.1016/j.saa.2012.08.080

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@article{cdde5e299b344b1b90a292e57184132c,

title = "Theoretical investigation of fluorescence properties of EDTA and DTPA substituted tetraphenylporphyrin molecules",

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.",

keywords = "Internal conversion, Intersystem crossing, Photophysics, Porphyrins, Quantum yields",

author = "Valiev, {R. R.} and Kalugina, {Yu N.} and Cherepanov, {V. N.}",

year = "2012",

month = dec,

day = "15",

doi = "10.1016/j.saa.2012.08.080",

language = "English",

volume = "99",

pages = "122--125",

journal = "Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy",

issn = "1386-1425",

publisher = "Elsevier",

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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

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U2 - 10.1016/j.saa.2012.08.080

DO - 10.1016/j.saa.2012.08.080

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VL - 99

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EP - 125

JO - Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy

JF - Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy

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