Vibrational studies (FTIR and Raman), conformational analysis, NBO, HOMO–LUMO and reactivity descriptors of S-methyl thiobutanoate, CH3CH2CH2C(O)SCH3

Autores
Gil, Diego Mauricio; Tuttolomondo, María Eugenia; Ben Altabef, Aída
Año de publicación
2015
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
In the present article, the molecular structure of S-methyl thiobutanoate, CH3CH2CH2C(O)SCH3 was determined by ab initio (MP2) and DFT calculations using different basis sets. The infrared and Raman spectra for the liquid phase were also recorded and the bands observed were assigned to the vibrational normal modes. The experimental and calculations confirm the presence of two most stable conformers, one with pseudo anti–syn conformation and another with gauche–syn conformation. The study was completed using natural bond orbital (NBO) and AIM analysis. The molecular properties like dipole moment, molecular electrostatic potential surface (MEP) and HOMO–LUMO molecular orbitals were calculated to get a better insight of the properties of the title molecule. Global and local reactivity descriptors were computed in order to predict reactivity and reactive sites on the molecule for nucleophilic, electrophilic and radical attacks.
Fil: Gil, Diego Mauricio. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Tucumán. Instituto de Química del Noroeste. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia. Instituto de Química del Noroeste; Argentina. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia. Instituto de Química Física; Argentina
Fil: Tuttolomondo, María Eugenia. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Tucumán. Instituto de Química del Noroeste. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia. Instituto de Química del Noroeste; Argentina. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia. Instituto de Química Física; Argentina
Fil: Ben Altabef, Aída. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Tucumán. Instituto de Química del Noroeste. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia. Instituto de Química del Noroeste; Argentina. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia. Instituto de Química Física; Argentina
Materia
S-Methyl Thiobutanoate
Infrared And Raman Spectroscopy
Internal Barrier to Rotation
Global And Local Descriptors
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/43300
Acceder
id CONICETDig_774dd82714121248165e900e8d23384b
oai_identifier_str oai:ri.conicet.gov.ar:11336/43300
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Vibrational studies (FTIR and Raman), conformational analysis, NBO, HOMO–LUMO and reactivity descriptors of S-methyl thiobutanoate, CH3CH2CH2C(O)SCH3Gil, Diego MauricioTuttolomondo, María EugeniaBen Altabef, AídaS-Methyl ThiobutanoateInfrared And Raman SpectroscopyInternal Barrier to RotationGlobal And Local Descriptorshttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1In the present article, the molecular structure of S-methyl thiobutanoate, CH3CH2CH2C(O)SCH3 was determined by ab initio (MP2) and DFT calculations using different basis sets. The infrared and Raman spectra for the liquid phase were also recorded and the bands observed were assigned to the vibrational normal modes. The experimental and calculations confirm the presence of two most stable conformers, one with pseudo anti–syn conformation and another with gauche–syn conformation. The study was completed using natural bond orbital (NBO) and AIM analysis. The molecular properties like dipole moment, molecular electrostatic potential surface (MEP) and HOMO–LUMO molecular orbitals were calculated to get a better insight of the properties of the title molecule. Global and local reactivity descriptors were computed in order to predict reactivity and reactive sites on the molecule for nucleophilic, electrophilic and radical attacks.Fil: Gil, Diego Mauricio. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Tucumán. Instituto de Química del Noroeste. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia. Instituto de Química del Noroeste; Argentina. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia. Instituto de Química Física; ArgentinaFil: Tuttolomondo, María Eugenia. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Tucumán. Instituto de Química del Noroeste. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia. Instituto de Química del Noroeste; Argentina. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia. Instituto de Química Física; ArgentinaFil: Ben Altabef, Aída. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Tucumán. Instituto de Química del Noroeste. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia. Instituto de Química del Noroeste; Argentina. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia. Instituto de Química Física; ArgentinaPergamon-Elsevier Science Ltd2015-10-05info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/43300Gil, Diego Mauricio; Tuttolomondo, María Eugenia; Ben Altabef, Aída; Vibrational studies (FTIR and Raman), conformational analysis, NBO, HOMO–LUMO and reactivity descriptors of S-methyl thiobutanoate, CH3CH2CH2C(O)SCH3; Pergamon-Elsevier Science Ltd; Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy; 149; 5-10-2015; 408-4180584-85391386-1425CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S1386142515005697info:eu-repo/semantics/altIdentifier/doi/10.1016/j.saa.2015.04.097info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-15T14:45:16Zoai:ri.conicet.gov.ar:11336/43300instacron:CONICETInstitucionalhttp://ri.conicet.gov.ar/Organismo científico-tecnológicoNo correspondehttp://ri.conicet.gov.ar/oai/requestdasensio@conicet.gov.ar; lcarlino@conicet.gov.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:34982025-10-15 14:45:17.188CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Vibrational studies (FTIR and Raman), conformational analysis, NBO, HOMO–LUMO and reactivity descriptors of S-methyl thiobutanoate, CH3CH2CH2C(O)SCH3
title Vibrational studies (FTIR and Raman), conformational analysis, NBO, HOMO–LUMO and reactivity descriptors of S-methyl thiobutanoate, CH3CH2CH2C(O)SCH3
spellingShingle Vibrational studies (FTIR and Raman), conformational analysis, NBO, HOMO–LUMO and reactivity descriptors of S-methyl thiobutanoate, CH3CH2CH2C(O)SCH3
Gil, Diego Mauricio
S-Methyl Thiobutanoate
Infrared And Raman Spectroscopy
Internal Barrier to Rotation
Global And Local Descriptors
title_short Vibrational studies (FTIR and Raman), conformational analysis, NBO, HOMO–LUMO and reactivity descriptors of S-methyl thiobutanoate, CH3CH2CH2C(O)SCH3
title_full Vibrational studies (FTIR and Raman), conformational analysis, NBO, HOMO–LUMO and reactivity descriptors of S-methyl thiobutanoate, CH3CH2CH2C(O)SCH3
title_fullStr Vibrational studies (FTIR and Raman), conformational analysis, NBO, HOMO–LUMO and reactivity descriptors of S-methyl thiobutanoate, CH3CH2CH2C(O)SCH3
title_full_unstemmed Vibrational studies (FTIR and Raman), conformational analysis, NBO, HOMO–LUMO and reactivity descriptors of S-methyl thiobutanoate, CH3CH2CH2C(O)SCH3
title_sort Vibrational studies (FTIR and Raman), conformational analysis, NBO, HOMO–LUMO and reactivity descriptors of S-methyl thiobutanoate, CH3CH2CH2C(O)SCH3
dc.creator.none.fl_str_mv Gil, Diego Mauricio
Tuttolomondo, María Eugenia
Ben Altabef, Aída
author Gil, Diego Mauricio
author_facet Gil, Diego Mauricio
Tuttolomondo, María Eugenia
Ben Altabef, Aída
author_role author
author2 Tuttolomondo, María Eugenia
Ben Altabef, Aída
author2_role author
author
dc.subject.none.fl_str_mv S-Methyl Thiobutanoate
Infrared And Raman Spectroscopy
Internal Barrier to Rotation
Global And Local Descriptors
topic S-Methyl Thiobutanoate
Infrared And Raman Spectroscopy
Internal Barrier to Rotation
Global And Local Descriptors
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv In the present article, the molecular structure of S-methyl thiobutanoate, CH3CH2CH2C(O)SCH3 was determined by ab initio (MP2) and DFT calculations using different basis sets. The infrared and Raman spectra for the liquid phase were also recorded and the bands observed were assigned to the vibrational normal modes. The experimental and calculations confirm the presence of two most stable conformers, one with pseudo anti–syn conformation and another with gauche–syn conformation. The study was completed using natural bond orbital (NBO) and AIM analysis. The molecular properties like dipole moment, molecular electrostatic potential surface (MEP) and HOMO–LUMO molecular orbitals were calculated to get a better insight of the properties of the title molecule. Global and local reactivity descriptors were computed in order to predict reactivity and reactive sites on the molecule for nucleophilic, electrophilic and radical attacks.
Fil: Gil, Diego Mauricio. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Tucumán. Instituto de Química del Noroeste. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia. Instituto de Química del Noroeste; Argentina. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia. Instituto de Química Física; Argentina
Fil: Tuttolomondo, María Eugenia. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Tucumán. Instituto de Química del Noroeste. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia. Instituto de Química del Noroeste; Argentina. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia. Instituto de Química Física; Argentina
Fil: Ben Altabef, Aída. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Tucumán. Instituto de Química del Noroeste. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia. Instituto de Química del Noroeste; Argentina. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia. Instituto de Química Física; Argentina
description In the present article, the molecular structure of S-methyl thiobutanoate, CH3CH2CH2C(O)SCH3 was determined by ab initio (MP2) and DFT calculations using different basis sets. The infrared and Raman spectra for the liquid phase were also recorded and the bands observed were assigned to the vibrational normal modes. The experimental and calculations confirm the presence of two most stable conformers, one with pseudo anti–syn conformation and another with gauche–syn conformation. The study was completed using natural bond orbital (NBO) and AIM analysis. The molecular properties like dipole moment, molecular electrostatic potential surface (MEP) and HOMO–LUMO molecular orbitals were calculated to get a better insight of the properties of the title molecule. Global and local reactivity descriptors were computed in order to predict reactivity and reactive sites on the molecule for nucleophilic, electrophilic and radical attacks.
publishDate 2015
dc.date.none.fl_str_mv 2015-10-05
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
http://purl.org/coar/resource_type/c_6501
info:ar-repo/semantics/articulo
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/11336/43300
Gil, Diego Mauricio; Tuttolomondo, María Eugenia; Ben Altabef, Aída; Vibrational studies (FTIR and Raman), conformational analysis, NBO, HOMO–LUMO and reactivity descriptors of S-methyl thiobutanoate, CH3CH2CH2C(O)SCH3; Pergamon-Elsevier Science Ltd; Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy; 149; 5-10-2015; 408-418
0584-8539
1386-1425
CONICET Digital
CONICET
url http://hdl.handle.net/11336/43300
identifier_str_mv Gil, Diego Mauricio; Tuttolomondo, María Eugenia; Ben Altabef, Aída; Vibrational studies (FTIR and Raman), conformational analysis, NBO, HOMO–LUMO and reactivity descriptors of S-methyl thiobutanoate, CH3CH2CH2C(O)SCH3; Pergamon-Elsevier Science Ltd; Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy; 149; 5-10-2015; 408-418
0584-8539
1386-1425
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S1386142515005697
info:eu-repo/semantics/altIdentifier/doi/10.1016/j.saa.2015.04.097
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
application/pdf
dc.publisher.none.fl_str_mv Pergamon-Elsevier Science Ltd
publisher.none.fl_str_mv Pergamon-Elsevier Science Ltd
dc.source.none.fl_str_mv reponame:CONICET Digital (CONICET)
instname:Consejo Nacional de Investigaciones Científicas y Técnicas
reponame_str CONICET Digital (CONICET)
collection CONICET Digital (CONICET)
instname_str Consejo Nacional de Investigaciones Científicas y Técnicas
repository.name.fl_str_mv CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicas
repository.mail.fl_str_mv dasensio@conicet.gov.ar; lcarlino@conicet.gov.ar
_version_ 1846082963615252480
score 13.22299

Publicaciones similares