Data for: Record Low Ionization Potentials of Alkali Metal Complexes with Crown Ethers and Cryptands

Creators

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

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.

Author ORCID Identifier

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

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

OCLC

1259517183

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

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

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

Identifier

https://doi.org/10.26078/bcb1-d102

Recommended Citation

Boldyrev, A. I., & Tkachenko, N. (2021). Data for: Record Low Ionization Potentials of Alkali Metal Complexes with Crown Ethers and Cryptands. Utah State University. https://doi.org/10.26078/BCB1-D102

Checksum

e31b57ada448413d7d8389021c38a896