Exploring radiative and nonradiative decay paths in indole, isoindole, quinoline, and isoquinoline†,Photochemical & Photobiological Sciences

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Exploring radiative and nonradiative decay paths in indole, isoindole, quinoline, and isoquinoline†
Photochemical & Photobiological Sciences ( IF 2.7 ) Pub Date : 2018-01-10 00:00:00 , DOI: 10.1039/c7pp00385d
Yu Harabuchi _{1,

2,

3,

4,

5} , Kenichiro Saita _{1,

2,

3,

4,

5} , Satoshi Maeda _{1,

2,

3,

4,

5}

Affiliation

Radiative and nonradiative decay paths from the first excited singlet electronic state (S₁) in four heteroaromatics, indole, isoindole, quinoline, and isoquinoline, were systematically explored. Three decay processes, i.e., internal conversion (IC), intersystem crossing (ISC), and fluorescence emission (FE), were compared. Minimum energy conical intersection structures between the electronic ground and first excited states were investigated to determine the most preferred IC path. The minimum energy seam of crossing (MESX) geometries between S₁ and the lowest-lying triplet states and the spin–orbit couplings at these MESX structures were computed to identify the most feasible ISC path. The oscillator strength was calculated at each S₁ local minimum to reveal the contribution of the FE process. The calculations clearly showed that indole had the highest fluorescent quantum yield, consistent with the experimental data. The present calculations also explained other experimental properties of the heteroaromatics such as ISC quantum yields.

中文翻译：

探索吲哚，异吲哚，喹啉和异喹啉中的辐射和非辐射衰变路径†

从吲哚，异吲哚，喹啉和异喹啉这四个杂芳族化合物中，从第一个激发单重态电子态（S ₁）的辐射和非辐射衰变路径进行了系统地研究。比较了三个衰减过程，即内部转换（IC），系统间交叉（ISC）和荧光发射（FE）。研究了电子基态和第一激发态之间的最小能量圆锥形相交结构，以确定最优选的IC路径。计算了S ₁和最低三重态之间的最小交叉能量线（MESX）几何形状以及这些MESX结构处的自旋轨道耦合，以识别最可行的ISC路径。在每个S ₁处计算振荡器强度局部最小值以揭示有限元过程的贡献。计算清楚地表明，吲哚具有最高的荧光量子产率，与实验数据一致。本计算还解释了杂芳族化合物的其他实验性质，例如ISC量子产率。

更新日期：2018-01-10

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