Investigating the intersystem crossing rate and triplet quantum yield of Protoporphyrin IX by means of pulse train fluorescence technique

被引：30

作者：

Gotardo, Fernando ^{[1
]}

Cocca, Leandro H. Z. ^{[1
]}

Acunha, Thiago V. ^{[2
]}

Longoni, Ana ^{[3
]}

Toldo, Josene ^{[3
]}

Goncalves, Paulo F. B. ^{[3
]}

Iglesias, Bernardo A. ^{[2
]}

De Boni, Leonardo ^{[1
]}

机构：

[1] Univ Sao Paulo, Inst Fis Sao Carlos, CP 369, BR-13560970 Sao Carlos, SP, Brazil

[2] Univ Fed Santa Maria, Dept Quim, BR-97105900 Santa Maria, RS, Brazil

[3] Univ Fed Rio Grande do Sul, Grp Quim Teor, BR-91540000 Porto Alegre, RS, Brazil

来源：

CHEMICAL PHYSICS LETTERS | 2017年 / 674卷

基金：

巴西圣保罗研究基金会;

关键词：

Porphyrins; Protoporphyrin IX; Fluorescence analysis; DFT calculations; Triplet states; PHOTOPHYSICAL PROPERTIES; EXCITED-STATES; DENSITY FUNCTIONALS; SINGLET; PORPHYRIN; THERMOCHEMISTRY; PROTONATION; SPECTRUM;

D O I：

10.1016/j.cplett.2017.02.055

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Photophysical investigations of PPIX were described in order to determine the triplet conversion efficiency. Time resolved fluorescence and pulse train fluorescence were employed to characterize the main mechanism responsible for deactivation of the first singlet excited state (excited singlet and triplet states). Single pulse and Z-Scan analysis were employed to measure the singlet excited state absorption cross-sections. Theoretical calculations were performed in order to get some properties of PPIX in ground state, first singlet and triplet excited state. A TD-DFT result shows a great possibility of ISC associated to out-of-plane distortions in porphyrinic ring. Furthermore, the B and Q bands in the calculated spectrum are assigned to the four frontier molecular orbitals as proposed by Gouterman for free-based porphyrins. (C) 2017 Elsevier B.V. All rights reserved.

引用

页码：48 / 57

页数：10

共 12 条

[11] Phosphorescence or Thermally Activated Delayed Fluorescence? Intersystem Crossing and Radiative Rate Constants of a Three-Coordinate Copper(I) Complex Determined by Quantum-Chemical Methods
Foeller, Jelena
Kleinschmidt, Martin
Marian, Christel M.
INORGANIC CHEMISTRY, 2016, 55 (15) : 7508 - 7516
[12] EXCITATION-ENERGY DEPENDENCE OF THE PHOSPHORESCENCE TO FLUORESCENCE QUANTUM YIELD RATIO OF NANO-2 CRYSTAL - AN INTERPLAY BETWEEN THE ENERGY-DEPENDENT INTERSYSTEM CROSSING AND VIBRATIONAL-RELAXATION
KOKAI, F
AZUMI, T
JOURNAL OF PHYSICAL CHEMISTRY, 1982, 86 (02): : 177 - 181

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