Dataset for: Multiple local σ-aromaticity of nonagermanide clusters

Creators

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

Description

Nonagermanide clusters are widely used in inorganic synthesis and are actively studied by experimentalists and theoreticians. However, chemical bonding of such versatile species is still not completely understood. In our work we deciphered a bonding pattern for various experimentally obtained nonagermanide species. We localized the electron density via the AdNDP algorithm for the model structures ([Ge9]4−, [Ge9{P(NH2)2}3]−, Cu[Ge9{P(NH2)2}3] and Cu(NHC)[Ge9{P(NH2)2}3]) and obtained a simple and chemically intuitive bonding pattern which can explain the variety of active sites and the existence of both D3h and C4v geometries for such clusters. Moreover, the [Ge9]4− core is found to be a unique example of an inorganic Zintl cluster with multiple local σ-aromaticity.

Author ORCID Identifier

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

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

OCLC

1259517229

Document Type

Dataset

DCMI Type

Dataset

File Format

.zip, .txt, .log, .pdf

Viewing Instructions

Files will need to be unzipped.

Publication Date

6-16-2021

Funder

NSF, Division of Chemistry (CHE)

Publisher

Utah State University

Award Number

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

Award Title

NSF, Division of Chemistry (CHE) 1664379

Methodology

See README.txt file.

Referenced by

Tkachenko, N. V., & Boldyrev, A. I. (2019). Multiple local σ-aromaticity of nonagermanide clusters. Chemical Science, 10(22), 5761–5765. https://doi.org/10.1039/C9SC00929A

Language

eng

Code Lists

N/A

Comments

Total 18 files included. Optimization files, 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/b6gf-x750

Recommended Citation

Boldyrev, A. I., & Tkachenko. (2021). Dataset for: Multiple local σ-aromaticity of nonagermanide clusters. Utah State University. https://doi.org/10.26078/B6GF-X750

Checksum

fca2e1bbc15b4fb64c12a1194f0198e7