The purpose of our study is to theoretically calculate the HOMO – LUMO gaps and aromaticity indices (HOMA, PDI, FLU, MCBO, PLR, Shannon, and NICS) for graphene quantum dot molecule and its seventeen derivatives. The correlation between the HOMO – LUMO gap and each aromaticity index was established for the core and petal rings. The linear correlation coefficient for the petal ring is: NICS(1) (0.7181) > PLR (0.6910) > PDI (0.6740) > FLU (0.6098) > MCBO (0.5294) > HOMA (0.3846) > Shannon (0.1498); and that for the core ring is: Shannon (0.4846) > MCBO (0.3765) > PLR (0.3334) > PDI (0.2647) > FLU (0.2356) > NICS (1) (0.2072) > HOMA (0.0529). All calculated aromaticity indices show that the petal ring is more aromatic than the core ring. A better correlation between the HOMO – LUMO gap and the energetic or electronic delocalization criterion than the structural criterion was observed for the investigated molecules.

我们的研究目的是从理论上计算石墨烯量子点分子及其17个衍生物的HOMO – LUMO间隙和芳香指数（HOMA，PDI，FLU，MCBO，PLR，Shannon和NICS）。建立了HOMO – LUMO间隙与每个香气指数之间的相关性，用于核心和瓣环。瓣环的线性相关系数为：NICS（1）（0.7181）> PLR（0.6910）> PDI（0.6740）> FLU（0.6098）> MCBO（0.5294）> HOMA（0.3846）> Shannon（0.1498）; 核心环的值是：香农（0.4846）> MCBO（0.3765）> PLR（0.3334）> PDI（0.2647）> FLU（0.2356）> NICS（1）（0.2072）> HOMA（0.0529）。所有计算出的芳香指数表明，瓣环比核环更芳香。