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A Combined Experimental and Theoretical Study of Anion–π Interactions in Bis(pyrimidine) Salts (Eur. J. Org. Chem. 35/2007)
Author(s) -
GarciaRaso Angel,
Albertí Francisca M.,
Fiol Juan J.,
Tasada Andrés,
BarcelóOliver Miquel,
Molins Elies,
Escudero Daniel,
Frontera Antonio,
Quiñonero David,
Deyà Pere M.
Publication year - 2007
Publication title -
european journal of organic chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.825
H-Index - 155
eISSN - 1099-0690
pISSN - 1434-193X
DOI - 10.1002/ejoc.200790094
Subject(s) - chemistry , ion , tetrafluoroborate , crystallography , pyrimidine , salt (chemistry) , computational chemistry , crystal structure , stereochemistry , organic chemistry , ionic liquid , catalysis
The cover picture shows the X‐ray structure of the N,N′ ‐tetramethylenebis(2‐aminopyrimidinium) tetrafluoroborate salt, which exhibits interesting anion–π interactions that are responsible for the crystal packing. The anion forms a sandwich complex with two pyrimidine rings. A schematic representation of the interaction is depicted in the upper left‐hand corner, which corresponds to the thermal ellipsoid plot. In the manuscript we include a theoretical study of the anion–π interaction involving charged pyrimidine rings, which is in good agreement with the findings of the experimental study. Details are discussed in the article by A. Garcia‐Raso, A. Frontera, P. M. Deyá et al. on p. 5821 ff.