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.

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

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

Identifier

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

Checksum

614cb51ada32d6637bab4f86142d415f

Additional Files

README.txt (2 kB)
MD5: 0ec3580f73cf89631e57b282023f59a3

Chemical_Bonding_of_[Cd6Ge16]4-.zip (26177 kB)
MD5: cab0126469c05343fec6a8b92eeba1fc

Chemical_Bonding_of_[Zn6Ge16]4-.zip (34618 kB)
MD5: 8b897817670db7a672cceb2fdf8d7f74

Supporting_Information.pdf (2216 kB)
MD5: 0db5d3f0f4ab1d5b18ed682106d14f8b

Included in

Chemistry Commons

Share

 
COinS