期刊
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
卷 3, 期 3, 页码 775-781出版社
AMER CHEMICAL SOC
DOI: 10.1021/ct700009k
关键词
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Structure, dynamics, and electron delocalization of Al-4(2-) and Al-4(4-) based clusters are investigated. Gradient-corrected Density-Functional Born-Oppenheimer Molecular Dynamics simulations indicate that Al-4(2-) based clusters have a rigid planar Al framework, while the Al-4(4-) based moieties show large distortions from planarity. The induced magnetic field analysis of these species indicates that both systems have diatropic sigma-systems, while the pi-system is diatropic for Al-4(2-) and paratropic for Al-4(4-). The total magnetic response is diatropic for Al-4(2-), while Al-4(4-) is bitropic: it has typical antiaromatic long-range cones, while the magnetic field in the Al-4(4-) ring plane is similar to that of aromatic annulenes.
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