Particle on a Boron Disk: Ring Currents and Disk Aromaticity in B202鈥?/sup>
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- 作者：Truong Ba Tai ; Remco W. A. Havenith ; Jos L. Teunissen ; Ahmet R. Dok ; Simon D. Hallaert ; Minh Tho Nguyen ; Arnout Ceulemans
- 刊名：Inorganic Chemistry
- 出版年：2013
- 出版时间：September 16, 2013
- 年：2013
- 卷：52
- 期：18
- 页码：10595-10600
- 全文大小：336K
- 年卷期：v.52,no.18(September 16, 2013)
- ISSN：1520-510X
文摘
The B202鈥?/sup> cluster is predicted to exhibit a planar sheet-like structure with a circular circumference. Orbital plots and energy correlations demonstrate the close correspondence between the electronic structure of B202鈥?/sup> and the Bessel functions describing the waves of a quantum mechanical particle confined to a disk. The 蟺-band of B202鈥?/sup>, and its B19鈥?/sup> congener, contains 12 蟺-electrons, forming a (1蟽)2(1蟺)4(1未)4(2蟽)2 configuration, which corresponds to a 鈥?i>disk aromaticity鈥?electron count. The analogy not only applies to the 蟺-band, but also extends to the 50 valence 蟽-electrons. The occupied 蟽-orbitals are assigned on the basis of radial and angular nodes of the scalar disk waves. The magnetic response of the cluster was examined by Nucleus Independent Chemical Shift (NICS) values and current density calculations based on the ipsocentric model. B202鈥?/sup> is found to exhibit a remarkable inner paratropic current in the 蟽-channel and an outer diatropic current in the 蟺-channel. The orbital excitations responsible for the antiaromaticity in 蟽 and the disk-aromaticity in 蟺 are identified.