A Quantum Chemical Approach for the Characterization of the Interaction Potential of Propylene Oxide with Rare-Gas Atoms (He, Ne, Ar)

TL;DR

This study uses quantum chemistry methods to analyze how propylene oxide interacts with rare-gas atoms, revealing the dominant forces involved and providing detailed interaction potentials.

Contribution

It introduces a quantum chemical approach to characterize interaction potentials between propylene oxide and rare gases, including detailed analysis of dispersion and exchange contributions.

Findings

Dispersion and exchange forces dominate the interactions.

Interaction potentials were calculated for multiple configurations.

The study provides detailed potential energy surfaces for these systems.

Abstract

Propylene oxide is one of the simplest organic chiral molecules and has attracted considerable interest from the scientific community a few years ago, when it was discovered in the interstellar medium. Here, we report a preliminary study on the interaction between propylene oxide and rare-gas atoms, specifically He, Ne, and Ar. The interaction potentials as a function of the distance between the center-of-mass of propylene oxide and the rare-gas-atom are calculated for fourteen leading configurations at CCSD(T)/aug-cc-pVDZ level of theory. Symmetry Adapted Perturbation Theory has been employed for the analysis of the intermolecular potential, revealing that most of the contribution is given by dispersion and exchange forces.