New materials for applications in energy conversion systems as solar cells or lighting devices, avoiding expensive and scarce metals is desirable, therefore, aluminum corroles appear as alternative, since these compounds are relatively less expensive, and the electronic modulation appears as an interesting tuning to achieve good performance in optical devices. In this sense, this research presents a theoretical study of new aluminum corroles containing electron‐withdrawing substituents on the meso‐carbons of the macrocycle. The first family of corroles comprises three A3 structures (AlCo1, AlCo2 and AlCo3) that contain NO2‐phenyl and CF3‐phenyl substituents, and the second family comprises three A2B structures (AlCo4, AlCo5 and AlCo6) with a pyrenyl substituent on the 10 meso‐carbon. All the calculations were obtained by Density Functional Theory using B3LYP functional and 6‐31G(d,p) basis set for all atoms evaluating their geometrical parameters, absorption properties and injection/transport charge transfer processes. The results show that the corroles have strong absorption processes extended from blue to near infrared region, being favored the absorption shifted to red in A2B structures and with para NO2‐phenyl substituents. Furthermore, the calculated charge transfer processes showed interesting values demonstrating that these macrocyclic compounds could be useful for optoelectronic applications such as solar cells or lighting devices.

中文翻译：

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新型 A3 和 A2B 铝 Corroles 吸收和电荷传输性能的比较研究

用于太阳能电池或照明设备等能量转换系统的新材料，避免使用昂贵和稀有的金属是可取的，因此，铝咔咯出现作为替代品，因为这些化合物相对便宜，并且电子调制似乎是一种有趣的调谐以实现在光学器件中具有良好的性能。从这个意义上说，本研究提出了大环中间碳上含有吸电子取代基的新型铝咔咯的理论研究。 Corroles的第一家族由三个A组成3含有 NO 的结构（AlCo1、AlCo2 和 AlCo3）2-苯基和CF3‐苯基取代基，第二族包含三个A2B 结构（AlCo4、AlCo5 和 AlCo6）在 10 内消旋碳上带有芘基取代基。所有计算均通过密度泛函理论获得，使用 B3LYP 泛函和 6-31G(d,p) 基组为所有原子评估其几何参数、吸收特性和注入/传输电荷转移过程。结果表明，咔咯具有从蓝色延伸到近红外区域的强吸收过程，有利于A中吸收向红色的转变。2B 结构并带有对位 NO2-苯基取代基。此外，计算的电荷转移过程显示出有趣的值，表明这些大环化合物可用于太阳能电池或照明设备等光电应用。