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首页> 外文期刊>The Journal of Chemical Physics >Theoretical studies on absorption, emission, and resonance Raman spectra of Coumarin 343 isomers
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Theoretical studies on absorption, emission, and resonance Raman spectra of Coumarin 343 isomers

机译：香豆素343异构体的吸收，发射和共振拉曼光谱的理论研究

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摘要

The vibrationally resolved spectral method and quantum chemical calculations are employed to reveal the structural and spectral properties of Coumarin 343 (C343), an ideal candidate for organic dye photosensitizers, in vacuum and solution. The results manifest that the ground-state energies are dominantly determined by different placements of hydrogen atom in carboxylic group of C343 conformations. Compared to those in vacuum, the electronic absorption spectra in methanol solvent show a hyperchromic property together with the redshift and blueshift for the neutral C343 isomers and their deprotonated anions, respectively. From the absorption, emission, and resonance Raman spectra, it is found that the maximal absorption and emission come from low-frequency modes whereas the high-frequency modes have high Raman activities. The detailed spectra are further analyzed for the identification of the conformers and understanding the potential charge transfer mechanism in their photovoltaic applications.
机译：振动解析光谱法和量子化学计算被用来揭示香豆素343（C343）的结构和光谱特性，该香豆素343是在真空和溶液中有机染料光敏剂的理想选择。结果表明，基态能量主要由氢原子在C343构象的羧基中的不同位置决定。与真空中的那些相比，甲醇溶剂中的电子吸收光谱分别显示出中性C343异构体及其去质子化阴离子的高变色性以及红移和蓝移。从吸收，发射和共振拉曼光谱，发现最大吸收和发射来自低频模式，而高频模式具有高拉曼活性。进一步分析了详细的光谱，以识别构象异构体并了解其光伏应用中的潜在电荷转移机理。

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