Triplet excited state characters and photosensitization mechanisms of α-terthienyl: A theoretical study

被引：9

作者：

Ji, Hong-Fang ^{[1
]}

Shen, Liang ^{[1
]}

机构：

[1] Shandong Univ Technol, Shandong Prov Res Ctr Bioinformat Engn & Tech, Ctr Adv Study, Zibo 255049, Peoples R China

来源：

JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY B-BIOLOGY | 2009年 / 94卷 / 01期

基金：

中国国家自然科学基金;

关键词：

alpha-Terthienyl; Triplet excited state; Photosensitization mechanisms; Reactive oxygen species; Density functional theory; AB-INITIO; EXCITATION-ENERGIES; TD-DFT; GENERATION; IMPLEMENTATION; APPROXIMATION; TERTHIOPHENE; CONTINUUM; ANION; ION;

D O I：

10.1016/j.jphotobiol.2008.09.009

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

071010 ; 081704 ;

摘要：

The triplet excited (T-1) state characters of alpha-terthienyl (alpha-T) have been investigated using density functional theory Calculations, based Oil Which, its photosensitization mechanisms were explored. Primarily,, the direct oxidation to the DNA bases by the T, state alpha-T through the electron transfer is not thermodynamically feasible. Secondly, O-1(2) Call be photogenerated both in benzene and water through the direct energy transfer from the T, state alpha-T to O-1(2), while O, can only be formed in water through the electron transfer from tile T, state alpha-T or alpha-T to O-3(2). (C) 2008 E sevier B.V. All rights reserved.

引用

页码：51 / 53

页数：3

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