The change in local, semi-local and peripheral aromaticity of coronene upon gradual replacement of its peripheral CC bonds with BN bonds, starting from the C_3h symmetrical 3-BN derivative, was followed by calculating HOMA, PDI, FLU, EDDB and NICS-xy scans. They were calculated using B3LYP-D3(BJ), M06-2X and ωB97XD functionals, whose results agreed very well. It was found that introduction of BN units instead of CC units can, more or less, isolate aromatic carbocyclic subunits and increase peripheral electron delocalization. These subunits dominate the frontier orbital shapes and energy gap, thus enabling their modulation by applying BN/CC isosterism.

中文翻译：

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应用BN/CC电子等排修饰晕苯芳香性和HOMO-LUMO能隙拓扑结构的理论研究


从C _3h 对称3-BN衍生物开始，晕苯的外围CC键逐渐被BN键取代后，晕苯局部、半局部和外围芳香性的变化，通过计算HOMA、PDI、 FLU、EDDB 和 NICS-xy 扫描。它们是使用 B3LYP-D3(BJ)、M06-2X 和 ωB97XD 泛函计算的，结果非常吻合。研究发现引入BN单元代替CC单元或多或少可以隔离芳香族碳环亚基并增加外围电子离域。这些亚基主导着前沿轨道形状和能隙，从而通过应用 BN/CC 等排现象实现它们的调制。