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Electronic Circular Dichroism of Fullerenols
The Journal of Physical Chemistry C ( IF 3.3 ) Pub Date : 2020-03-24 , DOI: 10.1021/acs.jpcc.9b11733
J. Cornejo-Jacob 1 , J. Vicente-Santiago 1 , R. A. Guirado-López 1
Affiliation  

We present extensive time-dependent density functional theory calculations dedicated to analyzing the optical properties of model low-hydroxylated C60(OH)12 fullerenols. In all our considered isomers, the simulated UV–vis spectra show similar features having in general two well-defined absorption maxima approximately located at 220 and 300 nm. In addition, we calculate, for the first time, the electronic circular dichroism (ECD) spectra of C60(OH)12 fullerenes. We obtain that the adsorption of OH groups on the C60 surface can reduce the symmetry of the molecular complex, resulting in the appearance of notable optical activity in these kinds of carbon nanostructures made of achiral components. The here-predicted ECD spectra strongly depend on the structure of the OH overlayer, extends from the ultraviolet to the infrared regions, and shows precise features than can be used to distinguish the presence of specific C60(OH)12 isomers in a sample. We conclude that in the case of low hydroxylated fullerenes, chirality can be induced by modifying the adsorbed configuration of the OH groups, providing thus novel biological applications for these carbon compounds. We hope our results could motivate optical activity experiments on these kinds of systems.

中文翻译:

富勒烯醇的电子圆二色性

我们目前广泛的时间依赖性密度泛函理论计算专用于分析模型低羟基化C 60(OH)12富勒烯醇的光学性质。在我们所有考虑的异构体中,模拟的UV-vis光谱均显示出相似的特征,通常具有两个明确定义的吸收最大值,分别位于220和300 nm处。此外,我们首次计算了C 60(OH)12富勒烯的电子圆二色性(ECD)光谱。我们得到OH基团在C 60上的吸附表面可以降低分子复合物的对称性,从而在由非手性组分制成的这类碳纳米结构中出现显着的光学活性。此处预测的ECD光谱在很大程度上取决于OH覆盖层的结构,从紫外线延伸到红外区域,并显示出可用于区分样品中特定C 60(OH)12异构体的精确特征。我们得出结论,在低羟基化富勒烯的情况下,可以通过修饰OH基团的吸附构型来诱导手性,从而为这些碳化合物提供了新颖的生物学应用。我们希望我们的结果能激发这类系统上的光学活性实验。
更新日期:2020-03-26
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