Topology and Electronic Density Driven Generation of Alkali Cation Complexes

Abstract

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.

Keywords: alkali metal complexes; bay regions; thiophenes; weak interactions.