Description

Electronic properties of series of alkali metals complexes with crown ethers and cryptands were studied via DFT hybrid functionals. For [M([2.2.2]crypt)] (M=Li, Na, K) extremely low (1.70–1.52 eV) adiabatic ionization potentials were found. Such low values of ionization energies are significantly lower than those of alkali metal atoms. Thus, the investigated complexes can be defined as superalkalis. As a result, our investigation opens up new directions in the designing of chemical species with record low ionization potentials and extends the explanation of the ability of the cryptates and alkali crown ether complexes to stabilize multiple charged Zintl ions.

OCLC

1259517183

Document Type

Dataset

DCMI Type

Dataset

File Format

.zip, .txt, .log, .pdf

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Publication Date

6-16-2021

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

Tkachenko, N. V., Sun, Z., & Boldyrev, A. I. (2019). Record Low Ionization Potentials of Alkali Metal Complexes with Crown Ethers and Cryptands. ChemPhysChem, 20(16), 2060–2062. https://doi.org/10.1002/cphc.201900422

Language

eng

Code Lists

N/A

Comments

Total 51 files included, zipped in their original directories. Optimization files, SPE files of the investigated compounds, 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/bcb1-d102

Checksum

e31b57ada448413d7d8389021c38a896

Additional Files

README.txt (2 kB)
MD5: 19728cd8a538c0fe116b49d92bc94bc9

Crowns.zip (5274 kB)
MD5: 964603b47f1af224edb6344cc3b5516d

Cryptand_222.zip (4087 kB)
MD5: 1f2a23638c9c521d62e279f88c37a4b9

Supplementary_Information.pdf (1436 kB)
MD5: a55e7541a43c3a1b2bc6844ef7e85d2b

Included in

Chemistry Commons

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