Anion–anion interactions in aerogen-bonded complexes. Influence of solvent environment

19Citations
Citations of this article
8Readers
Mendeley users who have this article in their library.

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.

References Powered by Scopus

Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen

28835Citations
N/AReaders
Get full text

Note on an approximation treatment for many-electron systems

14166Citations
N/AReaders
Get full text

Electrostatic interaction of a solute with a continuum. A direct utilizaion of AB initio molecular potentials for the prevision of solvent effects

8893Citations
N/AReaders
Get full text

Cited by Powered by Scopus

Anion⋅⋅⋅Anion Interactions Involving σ-Holes of Perrhenate, Pertechnetate and Permanganate Anions

79Citations
N/AReaders
Get full text

Anion⋯anion self-assembly under the control of σ- and π-hole bonds

13Citations
N/AReaders
Get full text

Experimental and theoretical evidence of attractive interactions between dianions: [PdCl<inf>4</inf>]<sup>2-</sup>⋯[PdCl<inf>4</inf>]<sup>2-</sup>

12Citations
N/AReaders
Get full text

Register to see more suggestions

Mendeley helps you to discover research relevant for your work.

Already have an account?

Cite

CITATION STYLE

APA

Grabarz, A., Michalczyk, M., Zierkiewicz, W., & Scheiner, S. (2021). Anion–anion interactions in aerogen-bonded complexes. Influence of solvent environment. Molecules, 26(8). https://doi.org/10.3390/molecules26082116

Readers' Seniority

Tooltip

PhD / Post grad / Masters / Doc 4

100%

Readers' Discipline

Tooltip

Chemistry 2

67%

Arts and Humanities 1

33%

Save time finding and organizing research with Mendeley

Sign up for free