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.

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

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

Identifier

https://doi.org/10.26078/b6gf-x750

Checksum

fca2e1bbc15b4fb64c12a1194f0198e7

Additional Files

README.txt (2 kB)
MD5: 4d67f1ddcc900d2d92bed94160f53592

Ge9PCuL.zip (7824 kB)
MD5: 39585e2a54a092f48f7cfae42f34ad0a

Optimization_DZ_Ge9.zip (65 kB)
MD5: acb291dabd35124c024c441890e2ad16

Optimization_DZ_Ge9P.zip (759 kB)
MD5: 982859c4a6ff152caedd1873a1f6bbf0

Optimization_DZ_Ge9PCu.zip (448 kB)
MD5: 9058ddad0c0c5fe8f355345fc308c9a7

Optimization_DZ_Ge9PCuL.zip (227 kB)
MD5: abe237cc91cd2a5d8560dd33084b6513

Si_clusters.zip (562 kB)
MD5: 4dc14d312c053d2d5f340884857a5f64

Sn_clusters.zip (1393 kB)
MD5: c87e28de833fd617aa89f951fb8e3765

Supplementary_Information.pdf (974 kB)
MD5: cf25bedb4d4c1da93e0a13f2e4c046f6

Included in

Chemistry Commons

Share

 
COinS