Year: 2014
Author: Yong Liu, Ming Xiao, Huai-Xing Wang, Xian-Xing Chi
Journal of Atomic and Molecular Sciences, Vol. 5 (2014), Iss. 1 : pp. 51–57
Abstract
We extended the aromaticity concept to all-metallic anion $La^{2-}_4$ and then performed Ab intio calculations (B3LYP/LANL2DZ, B3PW91/LANL2DZ andMP2/LANL2DZ) on the selected structures. The computed results indicate that anion $La^{2-}_4$ has two stable isomers: one is the bidentate $C_{2v}$ structure and another is the square planar $D_{4h}$ structure. The further analysis on energies shows that the square planar $D_{4h}$ structure is more stable than the bidentate $C_{2v}$ structure. The computed nucleus-independent chemical shifts (NICS) on the most stable $D_{4h}$ structure show that the square planar $La^{2-}_4$ ring exhibits higher degree of aromaticity. The detailed MOs analysis further reveals that the square planar $La^{2-}_4$ ring possesses four independent delocalized bonding systems, each has two electrons satisfying the $4n + 2$ electron counting rule of aromaticity, suggesting that these species have four-fold aromaticity.
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Journal Article Details
Publisher Name: Global Science Press
Language: English
DOI: https://doi.org/10.4208/jams.031213.052613a
Journal of Atomic and Molecular Sciences, Vol. 5 (2014), Iss. 1 : pp. 51–57
Published online: 2014-01
AMS Subject Headings: Global Science Press
Copyright: COPYRIGHT: © Global Science Press
Pages: 7
Keywords: ab initio study aromaticity magnetic susceptibilities nucleus-independent chemical shift (NICS).