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

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