C<sub>3</sub>H<sub>8</sub>O<sub>2</sub> Isomers: Insights into Potential Interstellar Species
2-Methoxyethanol, with a formula C<sub>3</sub>H<sub>8</sub>O<sub>2,</sub> was recently identified in the massive protocluster NGC 6334I. However, its structural isomers, 1,2-propanediol and 1,3-propanediol, remain undetected despite extensive searches in the Sgr B2 region. In this study, we explored the potential energy surface of the C<sub>3</sub>H<sub>8</sub>O<sub>2</sub> system using CCSD(T)/aug-cc-pVTZ//MP2/aug-cc-pVTZ calculations, identifying 11 species, with the geminal diols 2,2-propanediol and 1,1-propanediol as the most stable forms. We examined the gas-phase decomposition barrier of these geminal diols and found that 1,1-propanediol is thermodynamically stable at low temperatures (10-150 K). C<sub>3</sub>H<sub>8</sub>O<sub>2</sub> isomers with energies below 30 kcal/mol are relevant to the ISM, as they have been identified or tentatively detected in irradiation experiments of ice analogs of CO, H<sub>2</sub>O, and CH<sub>3</sub>OH.
Authors
- Filiberto Ortíz‐Chi (ORCID: https://orcid.org/0000-0002-2859-7633)
- Gabriel Merino (ORCID: https://orcid.org/0000-0003-1961-8321)
- Alan Quintal (ORCID: https://orcid.org/0000-0003-2825-6078)
- Lisset Noriega (ORCID: https://orcid.org/0000-0002-7783-7920)
- Sandra I. Ramírez
- Luis Armando González-Ortiz
Institutions
- Universidad Marista de Mérida (MX)
- Instituto Politécnico Nacional (MX)
- Centro de Investigación y de Estudios Avanzados del Instituto Politécnico Nacional (MX)
- Universidad Autónoma del Estado de Morelos (MX)
Publication Details
- Journal
- The Journal of Physical Chemistry A
- Published
- 2024-11-11
- DOI
- https://doi.org/10.1021/acs.jpca.4c04804
- Citations
- 5
- Primary Topic
- Molecular Spectroscopy and Structure
- Type
- article
- Field-Weighted Citation Impact
- 1.20
Funders
- Centro de Investigación y de Estudios Avanzados del Instituto Politécnico Nacional