Electronic Circular Dichroism of Fullerenols Article uri icon

abstract

  • 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. © 2020 American Chemical Society.

publication date

  • 2020-01-01