Benchmark Studies on the Isomerization Enthalpies for Interstellar Molecular Species
With the well-established correlation between the relative stabilities of isomers and their interstellar abundances coupled with the prevalence of isomeric species among the interstellar molecular species, isomerization remains a plausible formation route for isomers in the interstellar medium. The...
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| Format: | Article |
| Language: | English |
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Nigerian Society of Physical Sciences
2023-04-01
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| Series: | Journal of Nigerian Society of Physical Sciences |
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| Online Access: | https://journal.nsps.org.ng/index.php/jnsps/article/view/527 |
| _version_ | 1797844248406523904 |
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| author | Emmanuel Etim (PhD) |
| author_facet | Emmanuel Etim (PhD) |
| author_sort | Emmanuel Etim (PhD) |
| collection | DOAJ |
| description |
With the well-established correlation between the relative stabilities of isomers and their interstellar abundances coupled with the prevalence of isomeric species among the interstellar molecular species, isomerization remains a plausible formation route for isomers in the interstellar medium. The present work reports an extensive investigation of the isomerization energies of 246 molecular species from 65 isomeric groups using the Gaussian-4 theory composite method with atoms ranging from 3 to 12. From the results, the high abundances of the most stable isomers coupled with the energy sources in interstellar medium drive the isomerization process even for barriers as high as 67.4 kcal/mol. Specifically, the cyanides and their corresponding isocyanides pairs appear to be effectively synthesized via this process. The following potential interstellar molecules; CNC, NCCN, c-C5H, methylene ketene, methyl Ketene, CH3SCH3, C5O, 1,1-ethanediol, propanoic acid, propan-2-ol, and propanol are identified and discussed. The study further reaffirms the importance of thermodynamics in interstellar formation processes on a larger scale and accounts for the known isomeric species. In all the isomeric groups, isomerization appears to be an effective route for the formation of the less stable isomers (which are probably less abundant) from the most stable ones that are perhaps more abundant.
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| first_indexed | 2024-04-09T17:19:13Z |
| format | Article |
| id | doaj.art-3f68bf1babc14e148cf170f4c9eea9b8 |
| institution | Directory Open Access Journal |
| issn | 2714-2817 2714-4704 |
| language | English |
| last_indexed | 2024-04-09T17:19:13Z |
| publishDate | 2023-04-01 |
| publisher | Nigerian Society of Physical Sciences |
| record_format | Article |
| series | Journal of Nigerian Society of Physical Sciences |
| spelling | doaj.art-3f68bf1babc14e148cf170f4c9eea9b82023-04-19T05:13:31ZengNigerian Society of Physical SciencesJournal of Nigerian Society of Physical Sciences2714-28172714-47042023-04-015210.46481/jnsps.2023.527Benchmark Studies on the Isomerization Enthalpies for Interstellar Molecular SpeciesEmmanuel Etim (PhD)0Department of Chemical Sciences, Federal University Wukari, Katsina-Ala Road, P.M.B. 1020 Wukari, Taraba State, Nigeria & Department of Chemistry, Indian Institute of Technology Bombay, Powai, Mumbai 400 076, India. With the well-established correlation between the relative stabilities of isomers and their interstellar abundances coupled with the prevalence of isomeric species among the interstellar molecular species, isomerization remains a plausible formation route for isomers in the interstellar medium. The present work reports an extensive investigation of the isomerization energies of 246 molecular species from 65 isomeric groups using the Gaussian-4 theory composite method with atoms ranging from 3 to 12. From the results, the high abundances of the most stable isomers coupled with the energy sources in interstellar medium drive the isomerization process even for barriers as high as 67.4 kcal/mol. Specifically, the cyanides and their corresponding isocyanides pairs appear to be effectively synthesized via this process. The following potential interstellar molecules; CNC, NCCN, c-C5H, methylene ketene, methyl Ketene, CH3SCH3, C5O, 1,1-ethanediol, propanoic acid, propan-2-ol, and propanol are identified and discussed. The study further reaffirms the importance of thermodynamics in interstellar formation processes on a larger scale and accounts for the known isomeric species. In all the isomeric groups, isomerization appears to be an effective route for the formation of the less stable isomers (which are probably less abundant) from the most stable ones that are perhaps more abundant. https://journal.nsps.org.ng/index.php/jnsps/article/view/527isomersenergy barrierinterstellar chemistryastrochemistry |
| spellingShingle | Emmanuel Etim (PhD) Benchmark Studies on the Isomerization Enthalpies for Interstellar Molecular Species Journal of Nigerian Society of Physical Sciences isomers energy barrier interstellar chemistry astrochemistry |
| title | Benchmark Studies on the Isomerization Enthalpies for Interstellar Molecular Species |
| title_full | Benchmark Studies on the Isomerization Enthalpies for Interstellar Molecular Species |
| title_fullStr | Benchmark Studies on the Isomerization Enthalpies for Interstellar Molecular Species |
| title_full_unstemmed | Benchmark Studies on the Isomerization Enthalpies for Interstellar Molecular Species |
| title_short | Benchmark Studies on the Isomerization Enthalpies for Interstellar Molecular Species |
| title_sort | benchmark studies on the isomerization enthalpies for interstellar molecular species |
| topic | isomers energy barrier interstellar chemistry astrochemistry |
| url | https://journal.nsps.org.ng/index.php/jnsps/article/view/527 |
| work_keys_str_mv | AT emmanueletimphd benchmarkstudiesontheisomerizationenthalpiesforinterstellarmolecularspecies |