Photophysical and photochemical properties of anthraquinones: A DFT study
Photophysical and photochemical properties of anthraquinones: A DFT study
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蒽醌的光物理和光化学性质：DFT 研究
DOI：
10.1016/j.theochem.2007.11.009
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发表时间：
2008-02-28
影响因子：
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通讯作者：
Zhang, Hong-Yu
中科院分区：
文献类型：
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作者：
Shen, Liang;Ji, Hong-Fang;Zhang, Hong-Yu
本文研究了一系列蒽醌类化合物的光物理和光敏性质，并通过理论计算进一步探讨了取代基对这些性质的影响。结果表明，与母体蒽醌相比，取代基的引入使蒽醌的吸收光谱发生红移，E-TI值明显降低。此外，本研究结果还为蒽醌类化合物的光敏化机理提供了一些更深层次的认识，即蒽醌类化合物在非极性和极性溶剂中都能通过直接能量转移产生O-1（2），但它们产生的是O-2（中心点-）仅在极性溶剂中通过电子转移，正是蒽醌阴离子（由自电离产生）负责O-2（中心点-）的产生。(C)2008年由Elsevier B. V.出版。
in the present work, we investigated the photophysical and photosensitive properties and further explored the substituent effects on these properties of a series of anthraquinones by means of theoretical calculations. It is revealed that comparing with the parent 9,10-anthraquinone (AQ), the substitutents red-shifted the absorption spectra and lowered the E-TI of anthraquinones considerably. Moreover, the present results also provide some deeper insights into the photosensitization mechanisms of anthraquinones, that is, although anthraquinones can photo-generate O-1(2) through direct energy transfer in both non-polar and polar solvents, they give birth to O-2(center dot-) through electron transfer only in polar solvents, and it is the anthraquinones anions (generated from autoionization) that are responsible for the O-2(center dot-) generation. (C) 2008 Published by Elsevier B.V.