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

Creators

Alexander I. Boldyrev, Utah State UniversityFollow
Maksim Kulichenko, Utah State UniversityFollow

Description

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.

Author ORCID Identifier

Alexander I. Boldyrev https://orcid.org/0000-0002-8277-3669

Maksim Kulichenko https://orcid.org/0000-0002-6194-3008

OCLC

1259529445

Document Type

Dataset

DCMI Type

Dataset

File Format

.zip, .txt, .log

Viewing Instructions

Files can be downloaded as a single .zip file or as individual files.

Publication Date

6-30-2021

Funder

NSF, Division of Chemistry (CHE)

Publisher

Utah State University

Award Number

NSF, Division of Chemistry (CHE) 1664379

Award Title

Deciphering Delocalized Bonding in Excited States, Solvated Species and Novel 0-, 1-, 2-, and 3-Dimensional Chemical Systems

Methodology

See the README.txt file.

Referenced by

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

Language

eng

Code Lists

N/A

Comments

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

Disciplines

Chemistry

License

This work is licensed under a Creative Commons Attribution 4.0 License.

Identifier

https://doi.org/10.26078/PD6T-6A61

Recommended Citation

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

Checksum

042f423fbab8d703f3dec4d8162656d7