College of Chemistry and Chemical Engineering, Graduate University of Chinese Academy of Sciences, Beijing, 100049, PR China.
Chemistry. 2011 Jan 10;17(2):714-9. doi: 10.1002/chem.201001266. Epub 2010 Dec 16.
Is it possible to achieve molecules with starlike structures by replacing the H atoms in (CH)(n)(q) aromatic hydrocarbons with aluminum atoms in bridging positions? Although D(4h) C(4)Al(4)(2-) and D(2) C(6)Al(6) are not good prospects for experimental realization, a very extensive computational survey of fifty C(5)Al(5)(-) isomers identified the starlike D(5h) global minimum with five planar tetracoordinate carbon atoms to be a promising candidate for detection by photoelectron detachment spectroscopy. BOMD (Born-Oppenheimer molecular dynamics) simulations and high-level theoretical computations verified this conclusion. The combination of favorable electronic and geometric structural features (including aromaticity and optimum C-Al-C bridge bonding) stabilizes the C(5)Al(5)(-) star preferentially.
通过用桥接位置的铝原子取代（CH）（n）（q）芳香烃中的 H 原子，是否有可能获得具有星状结构的分子？尽管 D（4h）C（4）Al（4）（2-）和 D（2）C（6）Al（6）不是实验实现的良好候选物，但对五十个 C（5）Al（5）（-）异构体的非常广泛的计算调查确定了具有五个平面四配位碳原子的星状 D（5h）全局最小为通过光电子俘获光谱检测的有希望的候选物。BOMD（玻恩-奥本海默分子动力学）模拟和高级理论计算验证了这一结论。有利的电子和几何结构特征（包括芳香性和最佳 C-Al-C 桥键合）的组合优先稳定 C（5）Al（5）（-）星。
