PROBING THE ELECTRONIC STRUCTURE AND AROMATICITY IN W3F , W3F3X (X = Li, Na AND K), AND W3F3Y+ (Y = Be, Mg and Ca) CLUSTERS
Q. Jin1, B. Jin2, F.K. Jin3
1School of Chemical Engineering, Beijing Institute of Petrochemical Technology, Beijing, P. R. China
jinqiao@bipt.edu.cn
2School of Environment and Biology Engineering, Shenyang University of Chemical Technology, Shenyang, P. R. China
3Liaoning University of Petroleum and Chemical Technology, Fushun, P. R. China
Ключевые слова: tungsten low-fluoride cluster, δ aromaticity, DFT calculation
Страницы: 1327-1335
Аннотация
The equilibrium geometries, electronic properties, and aromaticity of tungsten low-fluoride W3F clusters and their half-sandwich-type W3F3X (X = Li, Na and K) and W3F3Y+ (Y = Be, Mg and Ca) complexes are investigated by density functional theory (DFT) methods. The calculations reveal three types of the d bonding interaction existing in the planar regular hexagonal W3F ( D 3 h , 1 ) cation, W3F ( D 3 h , 3 ) anion, and W3F3X ( Cs , 3 A ²) (X = Li, Na and K), W3F3Y+ ( Cs , 3 A ²) (Y = Be, Mg and Ca) complexes. The d aromaticity is revealed in the W3F ( D 3 h , 1 ) cation, while the W3F ( D 3 h , 3 ) anion possesses partial d aromaticity. They have two delocalized d electrons, satisfying the (4 n+ 2) Hückel electron counting rule.
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