The Isotope effect study on the thermal chiral rate of complexes formed by hydrogen peroxide and noble gases

Abstract

This paper reports on the isotopic effect controlling the conformation rearrangement rates of the simplest chiral molecule exhibiting enantiomeric configurations (H2O2) and weakly bound complexes. The weakly bound complexes are formed with noble gases (Ng) (Ng = He, Ne, Ar, Kr, Xe, and Rn), as both H atoms are replaced by muonium, deuterium, and tritium. The thermal chiral rate calculations, with and without tunneling corrections were performed exploiting the theory of transition state by using geometries, energies, and frequencies of relevance calculated at the MP2(full)/aug-cc-pVTZ level and with superposition error correction. Through this study, we understand how isotopes and noble gases affect the transition rates between chiral conformations of hydrogen peroxide. The findings indicate that muonium acts as a”catalyst” for chiral transition, providing an important ant-Arrhenius behavior controlled by tunneling through barriers, whereas deuterium and tritium have a preserving effect, that is their rates follow the canonical Arrhenius behavior.