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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Spectroscopic Properties of Naphthalene on the Surface of Ice Grains Revisited: A Combined Experimental Computational Approach
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Spectroscopic Properties of Naphthalene on the Surface of Ice Grains Revisited: A Combined Experimental Computational Approach

机译：再谈冰粒表面上萘的光谱性质：一种组合实验计算方法

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摘要

An experimental-computational method is used to investigate the spectroscopic behavior of naphthalene on the surface of ice grains. UV vis diffuse reflectance and fluorescence spectroscopies of naphthalene combined with DFT and ADC(2) calculations provide evidence for the occurrence of excited-state associates. The measured and calculated bathochromic shifts of the So S, electronic transitions related to naphthalene dimers or naphthalene ice interactions do not exceed 3 nm. The bands observed in the emission spectrum of frozen naphthalene solutions are assigned to excited dimers of different mutual orientations, naphthalene phosphorescence, and fluorescence of anthracene present as a trace impurity and populated by the energy transfer from excited naphthalene. Photochemical reactivity in/on ice and snow is dependent on the absorption properties and speciation of the compounds present in these media. Hence, within this study, we exploit frozen solutions of naphthalene to demonstrate both the absence of considerable bathochromic shift and a strong tendency to aggregate.
机译：实验计算方法用于研究萘在冰粒表面的光谱行为。紫外可见漫反射和萘的荧光光谱结合DFT和ADC（2）计算为激发态缔合体的出现提供了证据。 So S的测量和计算的红移，与萘二聚体或萘冰相互作用相关的电子跃迁不超过3 nm。在冷冻的萘溶液的发射光谱中观察到的谱带被分配给具有不同相互取向的激发二聚体，萘磷光和作为痕量杂质存在并由来自激发萘的能量转移而聚集的蒽的荧光。在冰雪中/在冰雪中的光化学反应性取决于这些介质中存在的化合物的吸收特性和形态。因此，在这项研究中，我们利用萘的冷冻溶液来证明既没有明显的红移也没有强烈的聚集趋势。

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