Theoretical characterization of hydroxyacetone (CH3-CO CH2OH) in the gas phase. Study of the far infrared region

Accurate structural and rovibrational parameters of hydroxyacetone, CH3-CO-CH2OH, are computed using highly correlated ab initio methods (CCSD(T)-F12), second order perturbation theory, and a variational procedure of reduced dimensionality, contemplating the interconversion of the conformers by inte...

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Autores: Chouikha, Islem Ben, Ouerfelli, Ghofrane, Kerkeni, Boutheina, Senent, María Luisa
Tipo de recurso: artículo
Estado:Versión publicada
Fecha de publicación:2025
País:España
Institución:Consejo Superior de Investigaciones Científicas (CSIC)
Repositorio:DIGITAL.CSIC. Repositorio Institucional del CSIC
OAI Identifier:oai:digital.csic.es:10261/382849
Acceso en línea:http://hdl.handle.net/10261/382849
Access Level:acceso abierto
Palabra clave:Hydroxyacetone
Large amplitude motion
Volatil organic compound
Torsion
Rotation
Ab initio
Far Infrared spectrum
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spelling Theoretical characterization of hydroxyacetone (CH3-CO CH2OH) in the gas phase. Study of the far infrared regionChouikha, Islem BenOuerfelli, GhofraneKerkeni, BoutheinaSenent, María LuisaHydroxyacetoneLarge amplitude motionVolatil organic compoundTorsionRotationAb initioFar Infrared spectrumAccurate structural and rovibrational parameters of hydroxyacetone, CH3-CO-CH2OH, are computed using highly correlated ab initio methods (CCSD(T)-F12), second order perturbation theory, and a variational procedure of reduced dimensionality, contemplating the interconversion of the conformers by internal rotation at low temperatures. Hydroxyacetone presents four different stable geometries. The preferred one, whose stability is prominent, is a quasi-planar structure slightly distorted due to the formation of an intramolecular hydrogen bond involving the OH hydrogen and the C=O oxygen atom. Rotational constants are computed to be A0 = 10092.77 MHz, B0 = 3808.75 MHz and C0 = 2863.19 MHz at less than 1 MHz from the experimental parameters confirming the non-planarity of the preferred conformer. Low-lying vibrational energy levels up to 500 cm−1 are determined variationally obtaining an A/E splitting of 5.227 cm−1 for the ground vibrational state. The fundamentals ν26 (C-CH2OH torsion) and ν23 (OH torsion) are found at 146.638 cm−1 (A1) and 129.583 cm−1 (E), and 349.147 cm−1 (A2) and 353.661 cm−1 (E), respectively. For the most stable conformer, a complex band structure of the far infrared spectrum due to the effects of the low methyl torsional barrier (V3 = 72 cm−1) and the non-planarity, is predicted. The subcomponents of the methyl torsion fundamental (ν27) are found at 54.566 cm−1 (A1 → A2) and 81.243 cm−1 (E → E).This project has received funding from the European Union’s Horizon 2020 research and innovation programme under the Marie Skłodowska-Curie grant agreement No 872081”. This research was supported by the Agencia Estatal de Investigación of Spain through the grant PID2020-112887GB-I00 AEI/10.13039/501100011033. The work has been performed under the Project HPC-EUROPA3 (INFRAIA-2016-1-730897), with the support of the EC Research Innovation Action under the H2020 Programme. The authors acknowledge the Deanship of Graduate Studies and Scientific Research of Taif University. The authors acknowledge the CTI of CSIC and CESGA and the “Red Española de Computación” for the grant AECT-2024-2-0001 for computing facilities.Peer reviewedElsevierEuropean CommissionMinisterio de Ciencia e Innovación (España)Taif UniversityRed Española de SupercomputaciónCSIC - Secretaría General Adjunta de Informática (SGAI)Senent, María Luisa [0000-0003-1878-7377]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/publishedVersionapplication/pdfhttp://hdl.handle.net/10261/382849reponame:DIGITAL.CSIC. Repositorio Institucional del CSICinstname:Consejo Superior de Investigaciones Científicas (CSIC)Inglés#PLACEHOLDER_PARENT_METADATA_VALUE##PLACEHOLDER_PARENT_METADATA_VALUE##PLACEHOLDER_PARENT_METADATA_VALUE#info:eu-repo/grantAgreement/EC/H2020/872081info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2017-2020/PID2020-112887GB-I00info:eu-repo/grantAgreement/EC/H2020/730897The underlying dataset has been published as supplementary material of the article in the publisher platform at DOI https://doi.org/10.1016/j.saa.2025.125966https://doi.org/10.1016/j.saa.2025.125966Síinfo:eu-repo/semantics/openAccessoai:digital.csic.es:10261/3828492026-05-22T06:33:51Z
dc.title.none.fl_str_mv Theoretical characterization of hydroxyacetone (CH3-CO CH2OH) in the gas phase. Study of the far infrared region
title Theoretical characterization of hydroxyacetone (CH3-CO CH2OH) in the gas phase. Study of the far infrared region
spellingShingle Theoretical characterization of hydroxyacetone (CH3-CO CH2OH) in the gas phase. Study of the far infrared region
Chouikha, Islem Ben
Hydroxyacetone
Large amplitude motion
Volatil organic compound
Torsion
Rotation
Ab initio
Far Infrared spectrum
title_short Theoretical characterization of hydroxyacetone (CH3-CO CH2OH) in the gas phase. Study of the far infrared region
title_full Theoretical characterization of hydroxyacetone (CH3-CO CH2OH) in the gas phase. Study of the far infrared region
title_fullStr Theoretical characterization of hydroxyacetone (CH3-CO CH2OH) in the gas phase. Study of the far infrared region
title_full_unstemmed Theoretical characterization of hydroxyacetone (CH3-CO CH2OH) in the gas phase. Study of the far infrared region
title_sort Theoretical characterization of hydroxyacetone (CH3-CO CH2OH) in the gas phase. Study of the far infrared region
dc.creator.none.fl_str_mv Chouikha, Islem Ben
Ouerfelli, Ghofrane
Kerkeni, Boutheina
Senent, María Luisa
author Chouikha, Islem Ben
author_facet Chouikha, Islem Ben
Ouerfelli, Ghofrane
Kerkeni, Boutheina
Senent, María Luisa
author_role author
author2 Ouerfelli, Ghofrane
Kerkeni, Boutheina
Senent, María Luisa
author2_role author
author
author
dc.contributor.none.fl_str_mv European Commission
Ministerio de Ciencia e Innovación (España)
Taif University
Red Española de Supercomputación
CSIC - Secretaría General Adjunta de Informática (SGAI)
Senent, María Luisa [0000-0003-1878-7377]
Consejo Superior de Investigaciones Científicas [https://ror.org/02gfc7t72]
dc.subject.none.fl_str_mv Hydroxyacetone
Large amplitude motion
Volatil organic compound
Torsion
Rotation
Ab initio
Far Infrared spectrum
topic Hydroxyacetone
Large amplitude motion
Volatil organic compound
Torsion
Rotation
Ab initio
Far Infrared spectrum
description Accurate structural and rovibrational parameters of hydroxyacetone, CH3-CO-CH2OH, are computed using highly correlated ab initio methods (CCSD(T)-F12), second order perturbation theory, and a variational procedure of reduced dimensionality, contemplating the interconversion of the conformers by internal rotation at low temperatures. Hydroxyacetone presents four different stable geometries. The preferred one, whose stability is prominent, is a quasi-planar structure slightly distorted due to the formation of an intramolecular hydrogen bond involving the OH hydrogen and the C=O oxygen atom. Rotational constants are computed to be A0 = 10092.77 MHz, B0 = 3808.75 MHz and C0 = 2863.19 MHz at less than 1 MHz from the experimental parameters confirming the non-planarity of the preferred conformer. Low-lying vibrational energy levels up to 500 cm−1 are determined variationally obtaining an A/E splitting of 5.227 cm−1 for the ground vibrational state. The fundamentals ν26 (C-CH2OH torsion) and ν23 (OH torsion) are found at 146.638 cm−1 (A1) and 129.583 cm−1 (E), and 349.147 cm−1 (A2) and 353.661 cm−1 (E), respectively. For the most stable conformer, a complex band structure of the far infrared spectrum due to the effects of the low methyl torsional barrier (V3 = 72 cm−1) and the non-planarity, is predicted. The subcomponents of the methyl torsion fundamental (ν27) are found at 54.566 cm−1 (A1 → A2) and 81.243 cm−1 (E → E).
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
Publisher's version
info:eu-repo/semantics/publishedVersion
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/10261/382849
url http://hdl.handle.net/10261/382849
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv #PLACEHOLDER_PARENT_METADATA_VALUE#
#PLACEHOLDER_PARENT_METADATA_VALUE#
#PLACEHOLDER_PARENT_METADATA_VALUE#
info:eu-repo/grantAgreement/EC/H2020/872081
info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2017-2020/PID2020-112887GB-I00
info:eu-repo/grantAgreement/EC/H2020/730897
The underlying dataset has been published as supplementary material of the article in the publisher platform at DOI https://doi.org/10.1016/j.saa.2025.125966
https://doi.org/10.1016/j.saa.2025.125966
Sí
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv application/pdf
dc.publisher.none.fl_str_mv Elsevier
publisher.none.fl_str_mv Elsevier
dc.source.none.fl_str_mv reponame:DIGITAL.CSIC. Repositorio Institucional del CSIC
instname:Consejo Superior de Investigaciones Científicas (CSIC)
instname_str Consejo Superior de Investigaciones Científicas (CSIC)
reponame_str DIGITAL.CSIC. Repositorio Institucional del CSIC
collection DIGITAL.CSIC. Repositorio Institucional del CSIC
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