Zubarev Dmitry Yu, Boldyrev Alexander I, Li Xi, Wang Lai-Sheng
Department of Chemistry and Biochemistry, Utah State University, Logan, 84322-0300, USA.
J Phys Chem B. 2006 May 25;110(20):9743-6. doi: 10.1021/jp060690e.
We created mixed triatomic clusters, AlCGe(-), AlSi(2)(-), and AlGe(2)(-), and studied their electronic structure and chemical bonding using photoelectron spectroscopy and ab initio calculations. Excellent agreement between theoretical and experimental photoelectron spectra confirmed the predicted global minimum structures for these species. Chemical bonding analysis revealed that the AlSi(2)(-) and AlGe(2)(-) anions can be described as species with conflicting (sigma-antiaromatic and pi-aromatic) aromaticity. The AlCGe(-) anion represents an interesting example of chemical species which is between classical and aromatic.
我们创建了混合三原子团簇AlCGe(-)、AlSi₂(-)和AlGe₂(-)，并使用光电子能谱和从头算计算研究了它们的电子结构和化学键。理论和实验光电子能谱之间的高度吻合证实了这些物种预测的全局最小结构。化学键分析表明，AlSi₂(-)和AlGe₂(-)阴离子可被描述为具有相互冲突（σ-反芳香性和π-芳香性）芳香性的物种。AlCGe(-)阴离子代表了介于经典和芳香之间的化学物种的一个有趣例子。
