Computational studies of reactivity descriptors, electronic and nonlinear optical properties of multifunctionalized fullerene ylide with acetylsalicylic acid.

DFT calculations were performed to study the nanostructures obtained by the multifunctionalization of one and two acetylsalicylic acid radicals on fullerene ylide. The increase in the number of aspirin molecules functionalized on fullerene ylide increases the stability of the formed nanostructures. The analysis of the vibrational spectra of these nanostructures shows that the formed systems are stable and present some vibrational modes in accordance with the experimental data. The degree of solubility and polarity of these nanostructures increases with the number of functionalized molecules. Multifunctionalization considerably improves the nonlinear optical properties of the modeled nanostructures. With functionalization of isolated aspirin molecule, the electronic properties are very improved, not too much passing to multifunctionalization. The formed nanostructures are soft, more electrophilic, and more reactive than the aspirin molecule, but with multifunctionalization the charge transfer decreases.