Islas Rafael, Inostroza Diego, Arias-Olivares David, Zúñiga-Gutiérrez Bernardo, Poater Jordi, Solà Miquel
Departamento de Ciencias Químicas, Facultad de Ciencias Exactas, Universidad Andres Bello, Av. República 275, Santiago, Chile.
Doctorado en Fisicoquímica Molecular, Universidad Andres Bello, Av. República 275, Santiago, Chile.
Phys Chem Chem Phys. 2020 Jun 4;22(21):12245-12259. doi: 10.1039/d0cp01844a.
In the current work, a new family of isoelectronic analogues to B12 is reported. The construction of this family was performed through the isoelectronic substitution principle to generate species such as B11C+, B11Be-, B10BeC, B10C22+, B10Be22- B9Be2C-, and B9BeC2+. The search for the global minimum was realized by utilizing genetic algorithms, while the induced magnetic field, electronic localization function, magnetic current densities, and multicenter aromaticity criteria were calculated to understand their electronic delocalization. Our results show that, in general, C atoms avoid hypercoordination, whereas we have found species with Be atoms located in hypercoordinated positions that are relatively stable. Our analysis of aromaticity indicates that B12 has double σ and π disk aromaticity. Mono, double or triple substitution of B by C+ or Be- reduces somewhat the aromaticity of the clusters, but less in the case of Be- substitution.
在当前工作中，报道了一类新的与B12等电子的类似物。该类化合物的构建是通过等电子取代原理进行的，以生成诸如B11C⁺、B11Be⁻、B10BeC、B10C2²⁺、B10Be2²⁻、B9Be2C⁻和B9BeC2⁺等物种。通过使用遗传算法实现了对全局最小值的搜索，同时计算了感应磁场、电子定域函数、磁流密度和多中心芳香性标准，以了解它们的电子离域情况。我们的结果表明，一般来说，C原子避免超配位，而我们发现Be原子位于超配位位置的物种相对稳定。我们对芳香性的分析表明，B12具有双σ和π盘状芳香性。用C⁺或Be⁻对B进行单、双或三取代会在一定程度上降低团簇的芳香性，但Be⁻取代的情况下降较少。
