Volume 244, 2023

Alkali metal⋯methyl short contacts in aluminates: more than agostic interactions

Abstract

Knowing the nature and strength of noncovalent interactions is key to enhancing the synthetic methods and catalytic processes in which they are involved. We present herein the synthesis and characterization of a novel aluminium sodium oximate compound, followed by a comprehensive computational study of the sodium⋯methyl interaction that appears in its crystal structure. Our experimental results have been compared to a large set of structural data retrieved from the Cambridge Structural Database in order to assess the main geometrical preferences of these interactions. Moreover, representative model systems have been studied at the DFT level and the topology of their electron density analysed by means of QTAIM. Although alkali metal⋯methyl short contacts have been traditionally considered as agostic interactions, we have demonstrated here that the physical origin of the attraction relies on the electron-rich carbon atom bound to aluminium and its interaction with the cation.

Graphical abstract: Alkali metal⋯methyl short contacts in aluminates: more than agostic interactions

Associated articles

Supplementary files

Article information

Article type
Paper
Submitted
03 Nov 2022
Accepted
13 Dez 2022
First published
13 Dez 2022

Faraday Discuss., 2023,244, 294-305

Alkali metal⋯methyl short contacts in aluminates: more than agostic interactions

J. Damián, C. Rentero, J. Echeverría and M. E. G. Mosquera, Faraday Discuss., 2023, 244, 294 DOI: 10.1039/D2FD00144F

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