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.
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NSF, Division of Chemistry (CHE)
Utah State University
NSF, Division of Chemistry (CHE) 1664379
Deciphering Delocalized Bonding in Excited States, Solvated Species and Novel 0-, 1-, 2-, and 3-Dimensional Chemical Systems
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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
This work is licensed under a Creative Commons Attribution 4.0 License.
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
Additional FilesREADME.txt (2 kB)
Crowns.zip (5274 kB)
Cryptand_222.zip (4087 kB)
Supplementary_Information.pdf (1436 kB)