Theoretical Investigation on H2O2-Ng (He, Ne, Ar, Kr, Xe, and Rn) Complexes Suitable for Stereodynamics: Interactions and Thermal Chiral Rate Consequences.

ABSTRACT: Although molecular collisions of noble gases (Ng) can be theoretically used to distinguish between the enantiomers of hydrogen peroxide - H2O2 (HP), little is known about the effects of HP-Ng interactions on the chiral rate. In this work, the chiral rate as a function of temperature (CRT) between enantiomeric conformations of HP and Ng (Ng=He, Ne, Ar, Kr, Xe, and Rn) are presented at MP2(full)/aug-cc-pVTZ level of theory through a fully basis set superposition error (BSSE) corrected potential energy surface. The results show that: (a) the CRT is highly affected even at a small decrease in the height of trans-barrier; (b) its smallest values occur with Ne for all temperatures between 100 and 4,000 K; (c) that the decrease of CRT shows an inverse correlation with respect to the average valen

SUBMITTER: So YAO 

PROVIDER: S-EPMC6345723 | biostudies-literature | 2018

REPOSITORIES: biostudies-literature