Title

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

Document Type

Article

Journal/Book Title

ChemPhysChem

Publication Date

6-11-2019

Publisher

Wiley‐VCH Verlag GmbH & Co. KGaA

Award Number

NSF, Division of Chemistry 1664379

Funder

NSF, Division of Chemistry

Volume

20

Issue

16

First Page

2060

Last Page

2062

Abstract

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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