Probing Vibrational Dynamics of Hydrogen-Bonded Inclusion Compounds with Inelastic Neutron Scattering and Ab Initio Calculations

Abstract

Guanidinium organodisulfonates form lamellar host lattices in which adjacent two-dimensional hydrogen-bonded sheets consisting of topologically complementary guanidinium cations (G) and sulfonate moieties (S) are connected by the organodisulfonates, which serve as pillars that support inclusion cavities, between the sheets, which are occupied by guest molecules. Inelastic neutron scattering (INS) at low energies (35−120 meV or 280−970 cm-1) has been performed to probe the lattice dynamics of selected GS inclusion compounds. The pillars and the guests can be easily interchanged to produce inclusion compounds with various host−guest compositions, which can have different solid-state architectures but with retention of lamellar character. The specific host−guest combinations were chosen to evaluate the influence of the host environment on the vibrational modes of the guests, with particular attention paid to the role of pillar−guest isomorphism and lattice architecture. The multicomponent character of these ...