Buyens, Dominique Marie-Jeanne SolangePilcher, Lynne A.Roduner, Emil2022-03-292022-03-292021-10Buyens, D.M.S., Pilcher, L.A. & Roduner, E. 2021, 'Towards a molecular understanding of cation-anion interactions and self-aggregation of adeninate salts in DMSO by NMR and UV spectroscopy and crystallography', ChemPhysChem, vol. 22, no. 19, pp. 2025-2033, doi : 10.1002/cphc.202100098.1439-4235 (print)1439-7641 (online)10.1002/cphc.202100098http://hdl.handle.net/2263/84688Rare anionic forms of nucleic acids play a significant biological role and lead to spontaneous mutations and replication and translational errors. There is a lack of information surrounding the stability and reactivity of these forms. Ion pairs of mono-sodium and -potassium salts of adenine exist in DMSO solution with possible cation coordination sites at the N1, N7 and N9 atoms of the purine ring. At increasing concentrations π-π stacked dimers are the predominant species of aggregates followed by higher order aggregation governed by coordination to metal cations in which the type of counter ion present has a central role in the aggregate formation.en© 2021 The Authors. ChemPhysChem published by Wiley-VCH GmbH. This is an open access article under the terms of the Creative Commons Attribution License.NucleobasesAggregationHydrogen bondingStacking interactionsIon-pairingArticle