Abstract
The electronic and molecular structure of planar (cyclic and linear) tetra- and hexaatomic clusters (XY) n (XY = CC, BN, BeO, LiF; n = 2, 3) was studied using the ab initio CCD(full)/6-311+G** method and density functional approach (B3LYP/6-311+G**). The stability of cyclic clusters C6, B3N3, and Be3O3 with D3h symmetry is mainly determined by the aromaticity of their π-electron systems.
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Minkin, V.I., Gribanova, T.N., Starikov, A.G. et al. Tetra- and hexaatomic cyclic clusters of main-group elements (XY)2 and (XY)3: an ab initio and density functional study. Russian Chemical Bulletin 52, 519–525 (2003). https://doi.org/10.1023/A:1023920631415
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DOI: https://doi.org/10.1023/A:1023920631415