Dos Santos Luan G F, Chagas Julio C V, Ferrão Luiz F A, Aquino Adelia J A, Nieman Reed, Lischka Hans, Machado Francisco B C
Departamento de Química, Instituto Tecnológico de Aeronáutica, São José dos Campos, Brazil.
Department of Chemistry and Biochemistry, Texas Tech University, Lubbock, Texas, USA.
J Comput Chem. 2025 Jan 30;46(3):e70039. doi: 10.1002/jcc.70039.
In this work, the stability, aromaticity and radical character of pristine and eleven BN-doped armchair 5 and zigzag 5, 6, and 7 periacenes, were chosen for studying the effect of different doping schemes to stabilize the periacene, and to direct the open-shell density into specific regions of the PAH sheets. Ab initio multireference methods and different DFT functionals were used to analyze the singlet triplet (ST) energy. Moreover, a range of descriptors were used to characterize the open-shell character and aromaticity of the different doped structures. The overall results provide a good overview of the efficiency of the different doping topologies. In general, because of the closed-shell character of the borazine doping units, the role of the doping is to reduce the strong open-shell character of the pristine periacenes. Substitutions along the zigzag edges has a significant effect while doping along the armchair edges is not significant.
在这项工作中，选择了原始的以及11种硼氮掺杂的扶手椅型5并五苯和锯齿型5、6和7并五苯的稳定性、芳香性和自由基特性，以研究不同掺杂方案对稳定并五苯的影响，并将开壳层密度引导至多环芳烃片层的特定区域。采用从头算多参考方法和不同的密度泛函理论（DFT）泛函来分析单重态-三重态（S-T）能量。此外，还使用了一系列描述符来表征不同掺杂结构的开壳层特性和芳香性。总体结果很好地概述了不同掺杂拓扑结构的效率。一般来说，由于硼嗪掺杂单元的闭壳层特性，掺杂的作用是降低原始并五苯强烈的开壳层特性。沿锯齿形边缘的取代有显著影响，而沿扶手椅形边缘的掺杂则不显著。
