Solvent tunable photophysics of acridone: a quantum chemical perspective
Solvent tunable photophysics of acridone: a quantum chemical perspective
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吖啶酮的溶剂可调光物理：量子化学视角
DOI：
10.1039/c5ra27580f
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发表时间：
2016
期刊：
影响因子：
3.9
通讯作者：
C. M. Marian
中科院分区：
文献类型：
--
作者：
V. Rai-Constapel;C. M. Marian
高级电子结构方法和量子化学程序已用于对孤立状态和溶剂化状态的吖啶酮的光物理学进行彻底研究。通过改变吖啶酮所处的介质，可以产生万花筒般的光物理行为。在真空中计算出的系间窜越速率常数为 1011 s−1 量级，光激发物质充当有效的三线态敏化剂。在极性非质子介质中，光激发单线态的无辐射衰变过程仍然占主导地位，然而，也可以观察到延迟荧光。这种延迟荧光的发挥是由于这种溶剂中 1(πHπ*L) 和 3(nOπ*L) 电子态的近简并性。随着极性以及溶剂质子性的增加，所涉及的电子态经历的能量变化导致光激发分子主要通过荧光发射弛豫到基态，速率常数约为 107 s−1 量级。在此类溶剂中，吖啶酮是一种良好的荧光标记物。因此，调整溶剂的极性和质子性应该将吖啶酮变成深色（三线态形成）或明亮（荧光）敏化剂。
High-level electronic structure methods and quantum chemistry programs have been employed for a thorough investigation of the photophysics of acridone in isolated and solvated states. A kaleidoscope of photophysical behavior results by varying the medium in which acridone finds itself. With the computed intersystem crossing rate constants of the order of 1011 s−1 in vacuum, the photoexcited species acts as an effective triplet sensitizer. In polar, aprotic media, the radiationless decay processes for the photoexcited singlet state are still predominant, however, a delayed fluorescence may also be observed. Such delayed fluorescence comes into play due to the near degeneracy of the 1(πHπ*L) and 3(nOπ*L) electronic states in such a solvent. As the polarity, as well as the proticity of the solvent increases, the energy shifts experienced by the involved electronic states cause the photoexcited molecule to relax primarily via fluorescence emission to the ground state with a rate constant of the order of about 107 s−1. In such solvents, acridone is a good fluorescence marker. Hence, tuning the polarity and proticity of the solvent should turn acridone into a dark (triplet formation) or a bright (fluorescence) sensitizer.
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