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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Theoretical characterization of absorption and emission spectra of an asymmetric porphycene
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Theoretical characterization of absorption and emission spectra of an asymmetric porphycene

机译：不对称卟啉的吸收和发射光谱的理论表征

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摘要

The electronic ground and excited states of an asymmetric porphycene, 9-amino-2,7,12,17-tetraphenylporphycene (9-ATPPo), are investigated by electronic structure calculations. Different tautomers are considered to address their contributions to the photophysics of 9-ATPPo. Tautomerization pathways on the ground and excited states are constructed between different isomers. It is found that two trans tautomers are mainly responsible for the absorption and emission spectra of 9-ATPPo. These calculations provide a molecular mechanism to explain recent experimental observations, which show a highly complex Q-band structure in the absorption spectrum and pronounced dual fluorescence in the emission spectrum. Furthermore, the current work shows that tautomerization takes place under the assistance of cavity deformations and that a nonradiative process occurs through weak interstate nonadiabatic couplings near the S _1 minimum rather than strong ones near conical intersections.
机译：通过电子结构计算研究了不对称卟啉9-氨基-2,7,12,17-四苯基卟啉（9-ATPPo）的电子基态和激发态。考虑了不同的互变异构体，以解决它们对9-ATPPo光物理的贡献。在不同异构体之间构建了基态和激发态的互变异构途径。发现两个反式互变异构体主要负责9-ATPPo的吸收和发射光谱。这些计算提供了解释最近实验观察的分子机制，这些实验观察在吸收光谱中显示出高度复杂的Q波段结构，在发射光谱中显示出明显的双重荧光。此外，当前的工作表明互变异构作用是在空腔变形的辅助下发生的，并且非辐射过程是通过靠近S _1最小值的弱态间非绝热耦合而不是靠近圆锥形交叉点的强态发生的。

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