Theoretical study of synergistic effects between anion–π and metal–Lp interactions

Abstract

This study investigates the interplay between the anion–π and coinage-metal–Lp interactions in complexes involving three hetero-aromatic compounds of pyrazine, 1,4-dicyanobenzene and 1,4-benzoquinone. The physical nature of both the interactions has been unveiled by means of the molecular electrostatic potential and energy decomposition. Interesting cooperativity effects are observed when the anion–π and coinage-metal–Lp interactions coexist in the same multicomponent. These effects have been theoretically studied in terms of energetic and geometric features of the complexes as well as the charge transfer and orbital interactions. Weaker anion–π interaction shows a greater enhancement in the presence of stronger metal–Lp interaction. In addition, experimental evidence for a combination of the two interactions was obtained from the Cambridge Structural Database.