Document Type
Article
Author ORCID Identifier
Anna Grabarz https://orcid.org/0000-0002-3740-0660
Mariusz Michalcyz https://orcid.org/0000-0002-6495-6963
Wiktor Zierkiewicz https://orcid.org/0000-0002-4038-5959
Steve Scheiner https://orcid.org/0000-0003-0793-0369
Journal/Book Title
Molecules
Publication Date
4-7-2021
Publisher
MDPI AG
Award Number
NSF, Division of Chemistry (CHE) 1954310
Funder
NSF, Division of Chemistry (CHE)
Volume
26
Issue
8
First Page
1
Creative Commons License
This work is licensed under a Creative Commons Attribution 4.0 License.
Last Page
14
Abstract
Ab initio calculations are applied to the question as to whether a AeX5− anion (Ae = Kr, Xe) can engage in a stable complex with another anion: F−, Cl−, or CN−. The latter approaches the central Ae atom from above the molecular plane, along its C5 axis. While the electrostatic repulsion between the two anions prevents their association in the gas phase, immersion of the system in a polar medium allows dimerization to proceed. The aerogen bond is a weak one, with binding energies less than 2 kcal/mol, even in highly polar aqueous solvent. The complexes are metastable in the less polar solvents THF and DMF, with dissociation opposed by a small energy barrier.
Recommended Citation
Grabarz, A.; Michalczyk, M.; Zierkiewicz, W.; Scheiner, S. Anion–Anion Interactions in Aerogen-Bonded Complexes. Influence of Solvent Environment. Molecules 2021, 26, 2116. https://doi.org/10.3390/molecules26082116
