Reactivity Indices for the Coronene Nanocrystals and Their Derivatives: Modeling Approach

Abstract

The modeling approach was applied for the study of the reactivity of pristine and the substitution and absorption of doped coronene nanocrystals with nitrogen and boron under different cases. The reactivity indices of doped coronene molecules were investigated by adopting the Density Function Theory (DFT) code under the SIESTA and Hückel method schemes, which were performed using WebMO. We calculated reactivity indices that were placed into an orbital molecular frame. The results showed that the replacement and absorption of the effects of the doped coronene molecule with nitrogen increased the reactivity of the coronene nanocrystals. The pure coronene molecule is the molecule that has the largest energy gap. The hardness value of doped coronene substituted with a nitrogen atom decreases. The magnitude of chemical potential and electrophilicity for doped coronene with a nitrogen molecule has higher values than all compound cases studied. Moreover, the reactivity indices for the para position are low, so the compound will be less stable and highly reactive compared to the other positions. Therefore, substitution and absorption of doped coronene nanocrystals with nitrogen, and also the para position for doping with nitrogen and boron cases, will be a candidate for studying reactivity in the future.