Amlan J Kalita, Kangkan Sarmah, Farnaz Yashmin, Ritam R Borah, Indrani Baruah, Rinu P Deka, Ankur K Guha
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引用次数: 0
摘要
平面超配位结构由于改变了常见的范式而受到极大关注。在此，我们的高水平 ab initio 计算预测，Cu5Al2+ 和 Cu5Ga2+ 簇中的平面五配位铝和镓中心是其单子基态的全局最小值。这些团簇在热力学和动力学上都非常稳定。详细的电子结构分析表明，σ芳香性的存在是平面形式稳定性的驱动力。
σ-Aromaticity in planar pentacoordinate aluminium and gallium clusters.
Planar hypercoordinate structures are gaining immense attention due to the shift from common paradigm. Herein, our high level ab initio calculations predict that planar pentacoordinate aluminium and gallium centres in Cu5Al2+ and Cu5Ga2+ clusters are global minima in their singlet ground states. These clusters are thermodynamically and kinetically very stable. Detailed electronic structure analyses reveal the presence of σ-aromaticity which is the driving force for the stability of the planar form.
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