Tetra- and hexaatomic cyclic clusters of main-group elements (XY)2 and (XY)3: an ab initio and density functional study View Full Text


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Article Info

DATE

2003-03

AUTHORS

V. I. Minkin, T. N. Gribanova, A. G. Starikov, R. M. Minyaev

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. More... »

PAGES

519-525

Identifiers

URI

http://scigraph.springernature.com/pub.10.1023/a:1023920631415

DOI

http://dx.doi.org/10.1023/a:1023920631415

DIMENSIONS

https://app.dimensions.ai/details/publication/pub.1013096728


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