Topologic and electronic density driven generation of alkali cation complexes

Hamza Boufroura (1) , Salomé Poyer (2) , Anne Gaucher (1) , Cécile Huin (2) , Jean-Yves Salpin (2) , Gilles Clavier (3) , Damien Prim (1)

1 ILV - Institut Lavoisier de Versailles
2 LAMBE - Laboratoire Analyse et Modélisation pour la Biologie et l'Environnement
3 PPSM - Laboratoire de Photophysique et Photochimie Supramoléculaires et Macromoléculaires

The formation and characterization of K⁺ and Cs⁺ complexes originating from the cooperativity of three non-covalent interactions is explored. The tridimensional preorganization of the naphthothiophene platform displays a favorable well-defined bay region combining a π fragment and a carbonyl moiety flanking a central sulfur atom. A joint theoretical and experimental infrared multiple photon dissociation (IRMPD) study allowed deciphering the key contribution of the orthogonal phenyl fragment to the elaboration of alkali metal complexes. In combination with S and CO interactions, the π–cation interaction significantly enhances the binding energies of naphthothiophene derivatives.

Mots clés: Alkali metals; Cesium compounds; Binding energy; Metal complexes; Thiophene; Positive ions; bay regions; Cation interactions; Electronic density; Carbonyl moiety; Infrared multiple photon dissociations; Non-covalent interaction; Preorganization; Weak interactions; Complexation

Domaines: Chimie-Physique [physics.chem-ph]

Hamza Boufroura, Salomé Poyer, Anne Gaucher, Cécile Huin, Jean-Yves Salpin, et al.. Topologic and electronic density driven generation of alkali cation complexes. Chemistry - A European Journal, 2018, 24 (34), pp.8656-8663. ⟨10.1002/chem.201800707⟩. ⟨hal-01890491⟩