Rotation of molecules and ions in confined spaces: a first-principles simulation study

Abstract A simulation study on the rotational behavior of neutral and charged molecular systems hosted in zeolitic cages is presented here. Synthetic sodalites containing both molecular (O 2 ) and anionic (NO 2 − , NO 3 − ) species and an hydrated Ti-offretite have been simulated by first-principles molecular dynamics. Our results show that both host–guest and guest–guest interactions directly influence the rotational motion of the caged species.