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- Title
Probing the electronic structure and aromaticity in WF, WFX (X = Li, Na, K), AND WFY (Y = Be, Mg, Ca) clusters.
- Authors
Jin, Q.; Jin, B.; Jin, F.
- Abstract
The equilibrium geometries, electronic properties, and aromaticity of tungsten low-fluoride WF clusters and their half-sandwich-type WFX (X = Li, Na, K) and WFY (Y = Be, Mg, 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 WF ( D, A′) cation, WF ( D, A′) anion, and WFX ( C, A″) (X = Li, Na, K), WFY ( C, A″) (Y = Be, Mg, Ca) complexes. The δ aromaticity is revealed in the WF ( D, A′) cation, while the WF ( D, A″) anion possesses partial δ aromaticity. They have two delocalized δ electrons, satisfying the (4 n+2) Hückel electron counting rule.
- Subjects
ELECTRONIC structure; AROMATICITY; DENSITY functional theory; ORGANIC chemistry; HUCKEL molecular orbitals
- Publication
Journal of Structural Chemistry, 2017, Vol 58, Issue 7, p1286
- ISSN
0022-4766
- Publication type
Article
- DOI
10.1134/S0022476617070046