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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Optical and photophysical properties of indolocarbazole derivatives
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Optical and photophysical properties of indolocarbazole derivatives

机译：吲哚并咔唑衍生物的光学和光物理性质

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摘要

We present a study of the optical and photophysical properties of five ladder indolo[3,2-b]carbazoles, namely, M1, M2, M3, M4, and M5. The ground-state optimized structures were obtained by B3LYP/6-31G* density functional theory (DFT) calculations, whereas the optimization (relaxation) of the first singlet excited electronic state (S-1) was performed using the restricted configuration interaction (singles) (RCIS/6-31G*) approach. The excitation to the S-1 state does not cause important changes in the geometrical parameters of the compounds, as corroborated by the small Stokes shifts. The excitation and emission energies have been obtained by employing the time-dependent density functional theory (TDDFT). For all the compounds, excitation to the S-1 state is weakly allowed, whereas the S-2 <- S-0 electronic transition of each oligomer possesses a much larger oscillator strength. The absorption and fluorescence spectra of the compounds have been recorded in chloroform. A reasonable agreement is obtained between TDDFT vertical transition energies and the (0,0) absorption and fluorescence bands. On one hand, the pattern of the aliphatic side chains does not affect the absorption and fluorescence maxima of the compounds. On the other hand, the replacement of aliphatic chains by phenyl or thiophene rings induces hypsochromic shifts in the absorption and fluorescence spectra. Finally, the fluorescence quantum yield and lifetime of the compounds in chloroform have been obtained. From these data, the radiative and nonradiative rate constants of the deactivation of the S-1 state have been determined.
机译：我们介绍了五个梯形吲哚[3,2-b]咔唑的光学和光物理性质的研究，即M1，M2，M3，M4和M5。基态优化结构是通过B3LYP / 6-31G *密度泛函理论（DFT）计算获得的，而第一单重态激发电子态（S-1）的优化（松弛）是使用受限构型相互作用（单个）进行的）（RCIS / 6-31G *）方法。激发到S-1状态不会引起化合物的几何参数发生重要变化，正如较小的斯托克斯位移所证实的那样。通过采用时变密度泛函理论（TDDFT）获得了激发和发射能。对于所有化合物，几乎都不允许激发到S-1状态，而每个低聚物的S-2 <-S-0电子跃迁都具有更大的振荡器强度。化合物的吸收光谱和荧光光谱已在氯仿中记录。 TDDFT垂直跃迁能与（0,0）吸收和荧光带之间获得了合理的协议。一方面，脂族侧链的图案不影响化合物的吸收和荧光最大值。另一方面，脂族链被苯基或噻吩环取代会引起吸收光谱和荧光光谱中的变色位移。最后，获得了氯仿中化合物的荧光量子产率和寿命。从这些数据，已经确定了S-1状态失活的辐射速率常数和非辐射速率常数。

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