Data from: σ-Aromaticity-Induced Stabilization of Heterometallic Supertetrahedral Clusters [Zn6Ge16]4− and [Cd6Ge16]4−

Creators

Alexander I. Boldyrev, Utah State UniversityFollow
Nikolay Tkachenko, Utah State UniversityFollow

Description

In this work, the largest heterometallic supertetrahedral clusters, [Zn6Ge16]4− and [Cd6Ge16]4−, were directly self-assembled through highly-charged [Ge4]4− units and transition metal cations, in which 3-center–2-electron σ bonding in Ge2Zn or Ge2Cd triangles plays a vital role in the stabilization of the whole structure. The cluster structures have an open framework with a large central cavity of diameter 4.6 Å for Zn and 5.0 Å for Cd, respectively. Time-dependent HRESI-MS spectra show that the larger clusters grow from smaller components with a single [Ge4]4− and ZnMes2 units. Calculations performed at the DFT level indicate a very large HOMO–LUMO energy gap in [M6Ge16]4− (2.22 eV), suggesting high kinetic stability that may offer opportunities in materials science. These observations offer a new strategy for the assembly of heterometallic clusters with high symmetry.

Author ORCID Identifier

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

Nikolay Tkachenko https://orcid.org/0000-0002-7296-4293

OCLC

1259516838

Document Type

Dataset

DCMI Type

Dataset

File Format

.zip, .txt, .in, .log, .out, .data, .pdf

Viewing Instructions

Files will need to be unzipped.

Publication Date

6-15-2021

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 README.txt file.

Referenced by

Xu, H., Popov, I. A., Tkachenko, N. V., Wang, Z., Muñoz‐Castro, A., Boldyrev, A. I., & Sun, Z. (2020). σ‐Aromaticity‐Induced Stabilization of Heterometallic Supertetrahedral Clusters [Zn 6 Ge 16 ] 4− and [Cd 6 Ge 16 ] 4−. Angewandte Chemie, 132(39), 17439–17443. https://doi.org/10.1002/ange.202008276

Language

eng

Code Lists

N/A

Comments

Total 4 data files included, zipped into their original directories: MO and NBO files of the investigated clusters, & Supplementary Information file.

Disciplines

Chemistry

License

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

Identifier

https://doi.org/10.26078/n8gj-1g18

Recommended Citation

Boldyrev, A. I., & Tkachenko, N. (2021). Data from: σ-Aromaticity-Induced Stabilization of Heterometallic Supertetrahedral Clusters [Zn6Ge16]4− and [Cd6Ge16]4−. Utah State University. https://doi.org/10.26078/N8GJ-1G18

Checksum

614cb51ada32d6637bab4f86142d415f