Dataset Title: Data from: Expansion of aromaticity magnetic criteria on multi-layer structures. Magnetic response and spherical aromaticity of Matryoshka-like [Sn@Cu12@Sn20]12- cluster

Name and contact information of PI:
a. Name: Alexander I. Boldyrev
b. Institution: Utah State University
c. Address: Department of Chemistry and Biochemistry, Utah State University, 0300 Old Main Hill, Logan, Utah 84322, USA
d. Email: a.i.boldyrev@usu.edu
e. ORCiD ID: 0000-0002-8277-3669

Name and contact information of Co-PI:
a. Name: Maksim Kulichenko
b. Institution: Utah State University
c. Address: Department of Chemistry and Biochemistry, Utah State University, 0300 Old Main Hill, Logan, Utah 84322, USA
d. Email: mbkulichenko@gmail.com
e. ORCiD ID: 0000-0002-6194-3008

Funding source: NSF, Division of Chemistry (CHE) 1664379

Abstract: 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.

Brief description of collection and processing of data: This data has been extensively used and discussed in the publucation listed below.

Description of files: 5 files. Optimized [Sn@Cu12@Sn20]12− cluster, frequencies, and NBO analysis at different levels of theory.

Definition of acronyms, codes, and abbreviations: N/A

Description or definition any other unique information that would help others use your data: N/A

Descriptions of parameters/variables: N/A

Special software required to use data: N/A

Publications that cite or use this data: 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 is original data, and not derived from another source.