@Article{JAMS-5-1,
author = {Yong, Liu and Xiao, Ming and Wang, Huai-Xing and Xian-Xing, Chi},
title = {Ab Initio Study on the Aromaticity of All-Metallic Anion $La^{2-}_4$},
journal = {Journal of Atomic and Molecular Sciences},
year = {2014},
volume = {5},
number = {1},
pages = {51--57},
abstract = {<p style="text-align: justify;">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.</p>},
issn = {2079-7346},
doi = {https://doi.org/10.4208/jams.031213.052613a},
url = {https://global-sci.com/article/74289/ab-initio-study-on-the-aromaticity-of-all-metallic-anion-la2-4}
}