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Elucidating Solution-State Coordination Modes of Multidentate Neutral Amine Ligands with Group-1 Metal Cations: Variable-Temperature NMR Studies

Lookup NU author(s): Dr Nathan Davison, Dr James Quirk, Dr Corinne Wills, Dr Casey Dixon, Dr Paul Waddell, Dr James DawsonORCiD, Dr Erli Lu



This work is licensed under a Creative Commons Attribution 4.0 International License (CC BY 4.0).


© 2022 The Authors. Published by American Chemical Society. Multidentate neutral amine ligands play vital roles in coordination chemistry and catalysis. In particular, these ligands are used to tune the reactivity of Group-1 metal reagents, such as organolithium reagents. Most, if not all, of these Group-1 metal reagent-mediated reactions occur in solution. However, the solution-state coordination behaviors of these ligands with Group-1 metal cations are poorly understood, compared to the plethora of solid-state structural studies based on single-crystal X-ray diffraction (SCXRD) studies. In this work, we comprehensively mapped out the coordination modes with Group-1 metal cations for three multidentate neutral amine ligands: tridentate 1,4,7-trimethyl-1,4,7-triazacyclononane (Me3TACN), tetradentate tris[2-(dimethylamino)ethyl]amine (Me6Tren), and hexadentate N,N′,N″-tris-(2-N-diethylaminoethyl)-1,4,7-triaza-cyclononane (DETAN). The macrocycles in the Me3TACN and DETAN are identified as the rigid structural directing motif, with the sidearms of DETAN providing flexible "on-demand"coordination sites. In comparison, the Me6Tren ligand features more robust coordination, with the sidearms less likely to undergo the decoordinating-coordinating equilibrium. This work will provide a guidance for coordination chemists in applying these three ligands, in particular, the new DETAN ligand to design metal complexes which suit their purposes.

Publication metadata

Author(s): Davison N, Quirk JA, Wills C, Dixon C, Waddell PG, Dawson JA, Lu E

Publication type: Article

Publication status: Published

Journal: Inorganic Chemistry

Year: 2022

Volume: 61

Issue: 38

Pages: 15204-15212

Print publication date: 26/09/2022

Online publication date: 16/09/2022

Acceptance date: 02/04/2018

Date deposited: 13/10/2022

ISSN (print): 0020-1669

ISSN (electronic): 1520-510X

Publisher: American Chemical Society


DOI: 10.1021/acs.inorgchem.2c02457


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Funder referenceFunder name
Newcastle University Academic Track (NUAcT) Fellowship
NUAcT PhD studentship