Trapped-molecule charge-transfer complexes with huge dipoles: M–C2F6–X (M = Na to Cs, X = Cl to I)

Abstract

Novel intermolecular complexes, with a small molecule sterically trapped between a pair of ions, are designed and characterized. The molecule is found to undergo minor shape distortions and to remain almost neutral, and the complexes to have very large dipole moments (up to ∼40 D). The systems’ stability, ion-molecule interaction and stored energy are investigated, and the vertical excitation, ionization and electron-attachment are described. Variations of geometry and of the above properties with the alkali-metal and halogen components are analysed as well.