Computational Insights into the Chemical Reaction Networks of C3H6O3,C3H7O3 and C2H5O2: Implications for the Interstellar Medium
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arXiv
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2025
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| author | Lema-Saavedra, Anxo Fernández-Ramos, Antonio Martínez-Núñez, Emilio |
| author_facet | Lema-Saavedra, Anxo Fernández-Ramos, Antonio Martínez-Núñez, Emilio |
| contents | The formation of complex organic molecules in the interstellar medium (ISM) is central to astrochemistry and prebiotic chemistry, as these species may act as precursors to biomolecules essential for life. Although glyceraldehyde (HOCH2CH(OH)C(O)H, GCA) has not yet been detected in the ISM, the presence of structurally related compounds in various astronomical environments suggests that it may form under interstellar conditions. In this study, we employed the automated reaction discovery tool AutoMeKin to systematically explore the gas-phase chemical reaction networks (CRNs) of C3H6O3 (GCA), C3H7O3 (a hydrogenated analog), and C2H5O2. Reaction pathways were characterized at the wB97XD/Def2-TZVPP level of theory, and rate coefficients for key processes were computed using the competitive canonical unified statistical (CCUS) model, which accounts for multiple dynamic bottlenecks. Our analysis revealed several barrierless pathways leading to GCA or to GCA and a leaving group. Notably, the reaction between glyoxal (HCOHCO) and the HOCHCH2OH radical, though neither has yet been detected in the ISM, was found to efficiently produce GCA and a formyl radical. However, aside from the aforementined exception, most GCA formation channels result in highly vibrationally excited intermediates that are more likely to undergo rapid unimolecular decomposition than to be stabilized by radiative emission under typical ISM conditions. These results suggest that while gas-phase GCA formation is chemically feasible, it is likely transient and difficult to detect directly. In contrast, alternative products such as formaldehyde, glycolaldehyde, and (Z)-ethene-1,2-diol dominate many pathways and align better with current astronomical observations. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2505_02427 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Computational Insights into the Chemical Reaction Networks of C3H6O3,C3H7O3 and C2H5O2: Implications for the Interstellar Medium Lema-Saavedra, Anxo Fernández-Ramos, Antonio Martínez-Núñez, Emilio Astrophysics of Galaxies Chemical Physics The formation of complex organic molecules in the interstellar medium (ISM) is central to astrochemistry and prebiotic chemistry, as these species may act as precursors to biomolecules essential for life. Although glyceraldehyde (HOCH2CH(OH)C(O)H, GCA) has not yet been detected in the ISM, the presence of structurally related compounds in various astronomical environments suggests that it may form under interstellar conditions. In this study, we employed the automated reaction discovery tool AutoMeKin to systematically explore the gas-phase chemical reaction networks (CRNs) of C3H6O3 (GCA), C3H7O3 (a hydrogenated analog), and C2H5O2. Reaction pathways were characterized at the wB97XD/Def2-TZVPP level of theory, and rate coefficients for key processes were computed using the competitive canonical unified statistical (CCUS) model, which accounts for multiple dynamic bottlenecks. Our analysis revealed several barrierless pathways leading to GCA or to GCA and a leaving group. Notably, the reaction between glyoxal (HCOHCO) and the HOCHCH2OH radical, though neither has yet been detected in the ISM, was found to efficiently produce GCA and a formyl radical. However, aside from the aforementined exception, most GCA formation channels result in highly vibrationally excited intermediates that are more likely to undergo rapid unimolecular decomposition than to be stabilized by radiative emission under typical ISM conditions. These results suggest that while gas-phase GCA formation is chemically feasible, it is likely transient and difficult to detect directly. In contrast, alternative products such as formaldehyde, glycolaldehyde, and (Z)-ethene-1,2-diol dominate many pathways and align better with current astronomical observations. |
| title | Computational Insights into the Chemical Reaction Networks of C3H6O3,C3H7O3 and C2H5O2: Implications for the Interstellar Medium |
| topic | Astrophysics of Galaxies Chemical Physics |
| url | https://arxiv.org/abs/2505.02427 |