Structural characterization of the discrete [Sn@Cu12@Sn20]12− cluster exposed a fascinating architecture composed of three concentric structural layers in which an endohedral Sn atom is enclosed in a Cu12 icosahedron, which in turn is embedded in an Sn20 dodecahedron. Herein, the possibility of sustaining aromatic behavior for this prototypical multilayered species was evaluated, in order to extend this concept to more complex clusters on the basis of magnetic response and bonding analysis by the AdNDP approach. This revealed characteristic features of spherical aromatics, given by the ability to sustain the shielding cone property, similar to archetypal aromatics.
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NSF, Division of Chemistry (CHE)
Utah State University
NSF, Division of Chemistry (CHE) 1664379
Deciphering Delocalized Bonding in Excited States, Solvated Species and Novel 0-, 1-, 2-, and 3-Dimensional Chemical Systems
See the README.txt file.
Kulichenko, M., Fedik, N., Boldyrev, A., & Muñoz‐Castro, A. (2020). Expansion of Magnetic Aromaticity Criteria to Multilayer Structures: Magnetic Response and Spherical Aromaticity of Matryoshka‐Like Cluster [Sn@Cu 12 @Sn 20 ] 12−. Chemistry – A European Journal, 26(10), 2263–2268. https://doi.org/10.1002/chem.201905088
This work is licensed under a Creative Commons Attribution 4.0 License.
Boldyrev, A. I., & Kulichenko, M. (2021). Data from: Expansion of aromaticity magnetic criteria on multi-layer structures. Magnetic response and spherical aromaticity of Matryoshka-like [Sn@Cu12@Sn20]12- cluster. Utah State University. https://doi.org/10.26078/PD6T-6A61
Additional FilesREADME.txt (2 kB)
CAMB3LYP_opt_freq.log (2557 kB)
mn15l_opt_freq.log (1949 kB)
nbo_CAMB3LYP+rel.log (58327 kB)
nbo_mn15l.log (58463 kB)
nbo_mn15l+rel.log (58480 kB)