A combined experimental and theoretical study of anion-pi interactions in bis(pyrimidine) salts

García-Raso, A.; Albertí, F.; Fiol, J.; Tasada, A.; Barceló-Oliver, M.; Molins, E.; Escudero, D.; Frontera, A.; Quiñonero, D.; Deyà, P.

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A combined experimental and theoretical study of anion-pi interactions in bis(pyrimidine) salts

García-Raso, A.; Albertí, F.; Fiol, J.; Tasada, A.; Barceló-Oliver, M.; Molins, E.; Escudero, D.; Frontera, A.; Quiñonero, D.; Deyà, P.

URI: http://hdl.handle.net/11201/152175

Abstract:

[eng] We report the synthesis and X‐ray characterization of an N,N′‐tetramethylenebis(2‐aminopyrimidinium) tetrafluoroborate salt that exhibits anion-π interactions that are responsible for the crystal packing. The anion forms a sandwich complex with two pyrimidine rings. When the anion is nitrate, the crystal packing is governed by anion-π interactions and hydrogen bonds, and the sandwich complex is not formed. Finally, a theoretical study of the anion-π interactions in charged pyrimidine rings is in good agreement with the experimental findings. (© Wiley‐VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2007).