Báez-Grez R, Ruiz Lina, Pino-Rios R, Tiznado W
Doctorado en Fisicoquímica Molecular, Facultad de Ciencias Exactas, Universidad Andres Bello República 275 Santiago Chile.
Departamento de CienciasQuímicas, Facultad de Ciencias Exactas Universidad Andres Bello República 275 Santiago Chile
RSC Adv. 2018 Apr 10;8(24):13446-13453. doi: 10.1039/c8ra01263f. eCollection 2018 Apr 9.
The aromaticity of benzene, Al cluster, cyclopropane, borazine and planar cyclooctatetraene (COT) was analyzed according to different strategies based on nucleus-independent chemical shift (NICS) computations. The analysis of NICS-components evolution along the main molecular axis seems to be the most adequate and simplest strategy to predict the aromatic or antiaromatic character of the studied systems. Moreover, the analysis of the σ- and π-electron contributions to the out-of-plane component of NICS (NICS ) leads to the same qualitative and quantitative conclusions previously obtained by the analysis of the magnetically induced ring current densities.
根据基于核独立化学位移（NICS）计算的不同策略，对苯、铝簇、环丙烷、硼嗪和平面环辛四烯（COT）的芳香性进行了分析。沿分子主轴的NICS分量演化分析似乎是预测所研究体系芳香或反芳香特征的最充分且最简单的策略。此外，对NICS的面外分量（NICS ）的σ电子和π电子贡献的分析得出了与先前通过磁诱导环电流密度分析获得的相同的定性和定量结论。
