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.

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

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

Identifier

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

Checksum

042f423fbab8d703f3dec4d8162656d7

Additional Files

README.txt (2 kB)
MD5: 2902968d82d4dc897688d0dcdb0b299f

CAMB3LYP_opt_freq.log (2557 kB)
MD5: 225136701c106cc44f9d2799e1397fbf

mn15l_opt_freq.log (1949 kB)
MD5: a114d111605872c92ba1cb158a64ea97

nbo_CAMB3LYP+rel.log (58327 kB)
MD5: 55e55bc82a5577d26aaac74a9219ef70

nbo_mn15l.log (58463 kB)
MD5: ce5bd54664524d8984632b91b21f1488

nbo_mn15l+rel.log (58480 kB)
MD5: 7085f5d6648351f82ef3b0d8ccd1f3d3

Included in

Chemistry Commons

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