Abstract
The interactions of pristine fullerenes and Si-doped fullerenes with three non-steroidal anti-inflammatory drugs were performed by calculations from the density functional theory. The physico-chemical, thermodynamic, nonlinear optical, electronic properties and global reactivity descriptors were highlighted. Our results show that all our formed nanostructures are stable and that their synthesis is thermodynamically favorable. These nanostructures are electrophile and very reactive for a transport process in the body. The improvement in electrical conductivity and nonlinear optical properties show that these nanomaterials can also be used for nonlinear optical and electronic applications.
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