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对一系列潜在的八和九元硼环配位的平面超配位过渡金属,包括单态的1FeB82-,多重态的kFeB9n(n=0,k=2;n=-1,k=1),单重态的1CoB8n(n=-1,+1,+3),多重态的kCoB9n(n=+1,k=2;n=-1,k=1)和单态的1NiB9+,在B3LYP和BP86理论水平下进行了理论计算研究,其几何结构已经被优化为相应势能超曲面局域极小值,电子结构用轨道分析进行了讨论,并用核独立化学位移值对其芳香性进行了预测.计算结果建议所有上述这些具有高对称性的结构是稳定的,并且具有6个π电子,显示有芳香性.
Planar hyper-collocated transition metals that coordinate to a series of potentially eight- and nine-membered boron rings include the singlet 1FeB82-, the multi-state kFeB9n (n = 0, k = 2; n = -1, k = 1) , Singlet 1CoB8n (n = -1, +1, +3), multi-state kCoB9n (n = +1, k = 2; n = -1, k = 1) and singlet 1NiB9 + And BP86 theoretical level, the geometrical structure has been optimized to the local minimum of the corresponding potential hypersurfaces. The electronic structure has been discussed by using orbit analysis, and the aromaticity has been predicted by nuclear independent chemical shifts The calculations suggest that all of the above high-symmetry structures are stable and have 6 π electrons, showing aromaticity.