Effect of solvent polarity on photophysical parameters of 3-aminoflavone

被引：3

作者：

Wisniewski, Lukasz ^{[1
]}

Deperasinska, Irena ^{[2
]}

Zurowska, Boguslawa ^{[1
]}

Szemik-Hojniak, Anna ^{[1
]}

机构：

[1] Univ Wroclaw, Fac Chem, PL-50383 Wroclaw, Poland

[2] Polish Acad Sci, Inst Phys, PL-02668 Warsaw, Poland

来源：

JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY | 2011年 / 224卷 / 01期

关键词：

3-Amino flavone; Fluorescence; DFT and TD DFT calculations; PCM model; Electron transfer; Lifetimes; CT states; Triplet states; STATE PROTON-TRANSFER; EXCITED-STATE; CHARGE-TRANSFER; TRANSFER DYNAMICS; 3-HYDROXYFLAVONE; SPECTROSCOPY;

D O I：

10.1016/j.jphotochem.2011.09.007

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 behavior of 3-amino flavone (3AF) in different media has been studied using steady state and time-resolved fluorescence spectroscopy in combination with DFT and TD DFT B3LYP/6-31G (d,p) calculations involving the ground and the excited state geometry optimization. Comparison of experimental solvatochromic shifts with the calculated energies in different solvents (PCM model) allows to conclude that the excited state of 3AF, corresponding to their pi -> pi* (S-0 -> S-1) transition, has a partial CT nature. The lifetime and quantum efficiency measurements in function of solvent polarity shown that in weakly polar solvents the radiationless rate constant is very high. On the basis of TD OFT calculations for singlet and triplet state distribution in different environments (PCM model) we hypothesize that in weakly polar solvents the intersystem crossing may be a prevailing relaxation process. (C) 2011 Elsevier B.V. All rights reserved.

引用

页码：62 / 67

页数：6

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