Insertion complexes of an organic molecule trapped in ion-pairs

Abstract

A group of novel molecule-insertion complexes M–C₃H₆–X (M–X = alkali-halide, -oxide, -hydroxide) is introduced and studied ab initio. Charge distributions indicate essentially neutral molecule trapped between opposite ions significantly bending and polarizing it. The system stabilities for different dissociation channels, and structure perturbations by electronic excitation, ionization, and electron attachment are discussed and interpreted. Features of interest include very large dipole moments, excitation-induced selective reactivity of X with C₃H₆, and high energy-storage capacity.