Conformational isomerism of methyl formate: new detections of the higher-energy trans conformer and theoretical insights

17 pages, 8 figures, 8 tables

Detalhes bibliográficos
Autores: Sanz-Novo, Miguel, Molpeceres, Germán, Rivilla, Víctor M., Jiménez-Serra, Izaskun
Formato: artículo
Estado:Versión publicada
Fecha de publicación:2025
País:España
Recursos:Consejo Superior de Investigaciones Científicas (CSIC)
Repositorio:DIGITAL.CSIC. Repositorio Institucional del CSIC
OAI Identifier:oai:digital.csic.es:10261/392739
Acesso em linha:http://hdl.handle.net/10261/392739
http://arxiv.org/abs/2503.23045v1
Access Level:acceso abierto
Palavra-chave:Astrochemistry
ISM: individual objects: G+0.693-0.027
ISM: individual objects: L1157-B1
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dc.title.none.fl_str_mv Conformational isomerism of methyl formate: new detections of the higher-energy trans conformer and theoretical insights
title Conformational isomerism of methyl formate: new detections of the higher-energy trans conformer and theoretical insights
spellingShingle Conformational isomerism of methyl formate: new detections of the higher-energy trans conformer and theoretical insights
Sanz-Novo, Miguel
Astrochemistry
ISM: individual objects: G+0.693-0.027
ISM: individual objects: L1157-B1
ISM: molecules
Line: identification
title_short Conformational isomerism of methyl formate: new detections of the higher-energy trans conformer and theoretical insights
title_full Conformational isomerism of methyl formate: new detections of the higher-energy trans conformer and theoretical insights
title_fullStr Conformational isomerism of methyl formate: new detections of the higher-energy trans conformer and theoretical insights
title_full_unstemmed Conformational isomerism of methyl formate: new detections of the higher-energy trans conformer and theoretical insights
title_sort Conformational isomerism of methyl formate: new detections of the higher-energy trans conformer and theoretical insights
dc.creator.none.fl_str_mv Sanz-Novo, Miguel
Molpeceres, Germán
Rivilla, Víctor M.
Jiménez-Serra, Izaskun
author Sanz-Novo, Miguel
author_facet Sanz-Novo, Miguel
Molpeceres, Germán
Rivilla, Víctor M.
Jiménez-Serra, Izaskun
author_role author
author2 Molpeceres, Germán
Rivilla, Víctor M.
Jiménez-Serra, Izaskun
author2_role author
author
author
dc.contributor.none.fl_str_mv Instituto Geográfico Nacional (España)
Institut national des sciences de l'Univers (France)
Centre National de la Recherche Scientifique (France)
Max Planck Institute for Astronomy
Ministerio de Ciencia, Innovación y Universidades (España)
Consejo Superior de Investigaciones Científicas (España)
CSIC-INTA - Centro de Astrobiología (CAB)
German Research Foundation
European Commission
Centro de Supercomputación de Galicia
Xunta de Galicia
Sanz-Novo, Miguel [0000-0001-8803-8684]
#NODATA#
Rivilla, Víctor M. [0000-0002-2887-5859]
Jiménez-Serra, Izaskun [0000-0003-4493-8714]
Consejo Superior de Investigaciones Científicas [https://ror.org/02gfc7t72]
dc.subject.none.fl_str_mv Astrochemistry
ISM: individual objects: G+0.693-0.027
ISM: individual objects: L1157-B1
ISM: molecules
Line: identification
topic Astrochemistry
ISM: individual objects: G+0.693-0.027
ISM: individual objects: L1157-B1
ISM: molecules
Line: identification
description 17 pages, 8 figures, 8 tables
publishDate 2025
dc.date.none.fl_str_mv 2025
2025
2025
dc.type.none.fl_str_mv info:eu-repo/semantics/article
http://purl.org/coar/resource_type/c_6501
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info:eu-repo/semantics/publishedVersion
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dc.identifier.none.fl_str_mv http://hdl.handle.net/10261/392739
http://arxiv.org/abs/2503.23045v1
url http://hdl.handle.net/10261/392739
http://arxiv.org/abs/2503.23045v1
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dc.publisher.none.fl_str_mv EDP Sciences
publisher.none.fl_str_mv EDP Sciences
dc.source.none.fl_str_mv reponame:DIGITAL.CSIC. Repositorio Institucional del CSIC
instname:Consejo Superior de Investigaciones Científicas (CSIC)
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spelling Conformational isomerism of methyl formate: new detections of the higher-energy trans conformer and theoretical insightsSanz-Novo, MiguelMolpeceres, GermánRivilla, Víctor M.Jiménez-Serra, IzaskunAstrochemistryISM: individual objects: G+0.693-0.027ISM: individual objects: L1157-B1ISM: moleculesLine: identification17 pages, 8 figures, 8 tablesIn recent astrochemical studies it has become crucial to study all the complete conformational panorama of the molecule, some of which are potentially detectable in the interstellar medium (ISM). In this context, the isomeric ratio can be used as a powerful tool to distinguish between different formation routes of molecules with increasing levels of complexity. While the most stable cis conformer of methyl formate (CH3OCHO, MF) is ubiquitous in the ISM, there is just one tentative detection of the higher-energy trans form toward the envelope of the star-forming region Sgr B2(N). Here, we present the detections of trans-methyl formate toward the Galactic Center molecular cloud G+0.693-0.027 and the protostellar shock L1157-B1, providing definite observational evidence of its presence in the ISM. Numerous unblended or slightly blended $a$-type $K_a$ = 0, 1 transitions belonging to the $A$-substate of trans-MF have been identified in both sources. We derive a molecular column density for trans-methyl formate of N = (8.2 $\pm$ 0.4) $\times$10$^{12}$ cm$^{-2}$ and N = (1.6 $\pm$ 0.3) $\times$10$^{12}$ cm$^{-2}$, respectively, yielding a molecular abundance with respect to H$_2$ of $\sim$6 $\times$ 10$^{-11}$ and $\sim$8 $\times$ 10$^{-10}$. Therefore, we obtain cis/trans isomeric ratios of $\sim$72 and $\sim$34 toward G+0.693 and L1157-B1, which are $\sim$7 and 3 times larger than that found in the Sgr B2(N) region. These results are compared with new grain-surface theoretical computations, which suggest that a stereoespecific formation of trans-MF via the CH3O + HCO route on grain surfaces can qualitatively explain the observed cis/trans abundance ratio. Nevertheless, we show that additional stereoespecific gas-phase routes could also play a crucial role in maintaining the intricate balance between formation and destruction of trans-MF, ultimately leading to its detection.We are grateful to the IRAM 30m and Yebes 40m telescopes staff for their help during the different observing runs, highlighting project 21A014 (PI: Rivilla), project 018-19 (PI: Rivilla) and project 12322 (PI: Jiménez-Serra). The 40m radio telescope at Yebes Observatory is operated by the Spanish Geographic Institute (IGN, Ministerio de Transportes, Movilidad y Agenda Urbana). IRAM is supported by INSU/CNRS (France), MPG (Germany) and IGN (Spain). We are grateful for the dataset of the ASAI IRAM-30m Large Program (https://www.iram-institute. org/EN/content-page-344-7-158-240-344-0.html) provided in Zenodo within the framework of ACO (AstroChemical Origins): (H2020 MSCA ITN, GA:811312), and for making it available to the community. M. S.-N. acknowledges a Juan de la Cierva Postdoctoral Fellow proyect JDC2022048934-I, funded by the Spanish Ministry of Science, Innovation and Universities/State Agency of Research MICIU/AEI/10.13039/501100011033 and by the European Union “NextGenerationEU”/PRTR”. V. M. R. acknowledges support from project number RYC2020-029387-I funded by MCIN/AEI/10.13039/501100011033 and by "ESF, Investing in your future", from the Consejo Superior de Investigaciones Científicas (CSIC) and the Centro de Astrobiología (CAB) through the project 20225AT015 (Proyectos intramurales especiales del CSIC), and from the grant CNS2023-144464 funded by MICIU/AEI/10.13039/501100011033 and by “European Union NextGenerationEU/PRTR”. I. J.-S., V.M.R. and M. S.-N, acknowledge funding from grant No. PID2022-136814NB-I00 funded by MICIU/AEI/10.13039/501100011033 and by ERDF, UE. I.J.-S. also acknowledges support by ERC grant OPENS, GA No. 101125858, funded by the European Union. G.M acknowledges the support of the grant RYC2022-035442-I funded by MICIU/AEI/10.13039/501100011033 and ESF+. G.M. also received support from project 20245AT016 (Proyectos Intramurales CSIC). We acknowledge the computational resources provided by bwHPC and the German Research Foundation (DFG) through grant no INST 40/575-1 FUGG (JUSTUS 2 cluster), the DRAGOcomputercluster managed by SGAI-CSIC, and the Galician Supercomputing Center (CESGA). The supercomputer FinisTerrae III and its permanent data storage system have been funded by the Spanish Ministry of Science and Innovation, the Galician Government and the European Regional Development Fund (ERDF).Peer reviewedEDP SciencesInstituto Geográfico Nacional (España)Institut national des sciences de l'Univers (France)Centre National de la Recherche Scientifique (France)Max Planck Institute for AstronomyMinisterio de Ciencia, Innovación y Universidades (España)Consejo Superior de Investigaciones Científicas (España)CSIC-INTA - Centro de Astrobiología (CAB)German Research FoundationEuropean CommissionCentro de Supercomputación de GaliciaXunta de GaliciaSanz-Novo, Miguel [0000-0001-8803-8684]#NODATA#Rivilla, Víctor M. [0000-0002-2887-5859]Jiménez-Serra, Izaskun [0000-0003-4493-8714]Consejo Superior de Investigaciones Científicas [https://ror.org/02gfc7t72]202520252025info:eu-repo/semantics/articlehttp://purl.org/coar/resource_type/c_6501Publisher's versioninfo:eu-repo/semantics/publishedVersionhttp://hdl.handle.net/10261/392739http://arxiv.org/abs/2503.23045v1reponame:DIGITAL.CSIC. 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