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On the formation of propylene oxide from propylene in space: gas-phase reactions

  • Enrico BodoEmail author
  • Giulia Bovolenta
  • Chloe Simha
  • Riccardo SpeziaEmail author
Regular Article
  • 76 Downloads
Part of the following topical collections:
  1. 11th Congress on Electronic Structure: Principles and Applications (ESPA-2018)

Abstract

In the present article, we have investigated the possibility of forming propylene oxide (PO) from propylene (PE) by bi-molecular reactions. Propylene oxide is the first chiral molecule observed in the interstellar medium, and studying the thermodynamics and kinetics of formation can suggest possible synthetic routes. We have focused our attention on gas-phase reactions, and the presence of an environment is discussed in particular for the possibility of forming it by association reactions. In particular, we have considered radical and ion–molecule reactions. Results show that the main gas-phase route to PO formation is represented by ion–molecule reactions which turn out to be compatible with astrophysical conditions, notably: \(\hbox {PE} + \hbox {O}^{+}\) and \(\hbox {PE} + \hbox {HO}_2^{+}\). Their final product is not PO, but its ionized variant \(\hbox {PO}^{+}\) that can be neutralized by electron capture. The only thermodynamically and kinetically allowed reaction which can directly lead to neutral PO is a collision of PE with a singlet-excited \(\hbox {OH}^{+}\) but two competing reactions (leading to \(\hbox {PE}^{+}\) and \(\hbox {PO}^{+}\)) are thermodynamically favored and thus more plausible in space.

Keywords

Astrochemistry Gas-phase reactions Quantum chemistry Chirality 

Notes

Acknowledgements

We thank ANR DynBioReact (Grant No. ANR-14-CE06-0029-01) and CNRS program INFINITI (Project ASTROCOL) for support. EB thankfully acknowledges CINECA for its support through computational Grant IscrC-COMPAA-2 and “La Sapienza” for its financial support through Grant RM11715C7C86B2BE.

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Copyright information

© Springer-Verlag GmbH Germany, part of Springer Nature 2019

Authors and Affiliations

  1. 1.Department of ChemistryUniversity of Rome “La Sapienza”RomeItaly
  2. 2.Laboratoire de Chimie Théorique, LCT, CNRS, Sorbonne UniversitéParis Cedex 05France

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