Structural, spectroscopic and theoretical studies on dixanthogens: (ROC(S)S)2, with R = n-propyl and isopropyl
- Autores
- Juncal, Luciana Celeste; Tobón Correa, Yeny Alexandra; Piro, Oscar Enrique; Della Védova, Carlos Omar; Romano, Rosana Mariel
- Año de publicación
- 2014
- Idioma
- inglés
- Tipo de recurso
- artículo
- Estado
- versión publicada
- Descripción
- Structural and conformational properties of two dixanthogen molecules, [CH3(CH2)2OC(S)S]2 and [(CH3)2CHOC(S)S]2, have been analyzed using a combined experimental and theoretical approach, with data obtained from structural X-ray diffraction methods, IR, Raman and UV-visible spectroscopies, and DFT calculations. [(CH3)2CHOC(S)S]2 crystallizes in the monoclinic P21/c space group with a = 9.735(1) Å, b = 12.588(3) Å, c = 12.131(2) Å, β = 112.65(1)°, and Z = 4 molecules per unit cell. The interactions in the crystal were modelled and interpreted by NBO analysis. [CH3(CH2)2OC(S)S]2 is liquid at room temperature, and the vibrational spectra were satisfactorily explained in terms of the equilibrium between three conformers, originating from the rotation of the two terminal CH3– groups, in agreement with the DFT predictions. The electronic spectra of both dixanthogens were assigned with the assistance of the TD-DFT calculations.
Fil: Juncal, Luciana Celeste. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Química Inorgánica "Dr. Pedro J. Aymonino". Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Centro de Química Inorgánica "Dr. Pedro J. Aymonino"; Argentina
Fil: Tobón Correa, Yeny Alexandra. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Química Inorgánica "Dr. Pedro J. Aymonino". Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Centro de Química Inorgánica "Dr. Pedro J. Aymonino"; Argentina
Fil: Piro, Oscar Enrique. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Física La Plata. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Física La Plata; Argentina
Fil: Della Védova, Carlos Omar. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Química Inorgánica "Dr. Pedro J. Aymonino". Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Centro de Química Inorgánica "Dr. Pedro J. Aymonino"; Argentina
Fil: Romano, Rosana Mariel. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Química Inorgánica "Dr. Pedro J. Aymonino". Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Centro de Química Inorgánica "Dr. Pedro J. Aymonino"; Argentina - Materia
-
Structural X-Ray Diffraction
Ir, Raman And Uv-Vis Spectroscopy
Quantum Chemistry
Dixanthogens - Nivel de accesibilidad
- acceso abierto
- Condiciones de uso
- https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
- Repositorio
.jpg)
- Institución
- Consejo Nacional de Investigaciones Científicas y Técnicas
- OAI Identificador
- oai:ri.conicet.gov.ar:11336/23893
Ver los metadatos del registro completo
| id |
CONICETDig_ed5cc284eabca340adda58b23a45cd77 |
|---|---|
| oai_identifier_str |
oai:ri.conicet.gov.ar:11336/23893 |
| network_acronym_str |
CONICETDig |
| repository_id_str |
3498 |
| network_name_str |
CONICET Digital (CONICET) |
| spelling |
Structural, spectroscopic and theoretical studies on dixanthogens: (ROC(S)S)2, with R = n-propyl and isopropylJuncal, Luciana CelesteTobón Correa, Yeny AlexandraPiro, Oscar EnriqueDella Védova, Carlos OmarRomano, Rosana MarielStructural X-Ray DiffractionIr, Raman And Uv-Vis SpectroscopyQuantum ChemistryDixanthogenshttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1https://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1Structural and conformational properties of two dixanthogen molecules, [CH3(CH2)2OC(S)S]2 and [(CH3)2CHOC(S)S]2, have been analyzed using a combined experimental and theoretical approach, with data obtained from structural X-ray diffraction methods, IR, Raman and UV-visible spectroscopies, and DFT calculations. [(CH3)2CHOC(S)S]2 crystallizes in the monoclinic P21/c space group with a = 9.735(1) Å, b = 12.588(3) Å, c = 12.131(2) Å, β = 112.65(1)°, and Z = 4 molecules per unit cell. The interactions in the crystal were modelled and interpreted by NBO analysis. [CH3(CH2)2OC(S)S]2 is liquid at room temperature, and the vibrational spectra were satisfactorily explained in terms of the equilibrium between three conformers, originating from the rotation of the two terminal CH3– groups, in agreement with the DFT predictions. The electronic spectra of both dixanthogens were assigned with the assistance of the TD-DFT calculations.Fil: Juncal, Luciana Celeste. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Química Inorgánica "Dr. Pedro J. Aymonino". Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Centro de Química Inorgánica "Dr. Pedro J. Aymonino"; ArgentinaFil: Tobón Correa, Yeny Alexandra. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Química Inorgánica "Dr. Pedro J. Aymonino". Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Centro de Química Inorgánica "Dr. Pedro J. Aymonino"; ArgentinaFil: Piro, Oscar Enrique. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Física La Plata. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Física La Plata; ArgentinaFil: Della Védova, Carlos Omar. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Química Inorgánica "Dr. Pedro J. Aymonino". Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Centro de Química Inorgánica "Dr. Pedro J. Aymonino"; ArgentinaFil: Romano, Rosana Mariel. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Química Inorgánica "Dr. Pedro J. Aymonino". Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Centro de Química Inorgánica "Dr. Pedro J. Aymonino"; ArgentinaRoyal Society of Chemistry2014-05info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/23893Juncal, Luciana Celeste; Tobón Correa, Yeny Alexandra; Piro, Oscar Enrique; Della Védova, Carlos Omar; Romano, Rosana Mariel; Structural, spectroscopic and theoretical studies on dixanthogens: (ROC(S)S)2, with R = n-propyl and isopropyl; Royal Society of Chemistry; New Journal of Chemistry; 38; 8; 5-2014; 3708-37161144-0546CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1039/c4nj00708einfo:eu-repo/semantics/altIdentifier/url/http://pubs.rsc.org/en/Content/ArticleLanding/2014/NJ/C4NJ00708Einfo:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-03T10:06:07Zoai:ri.conicet.gov.ar:11336/23893instacron: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:34982025-09-03 10:06:07.654CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse |
| dc.title.none.fl_str_mv |
Structural, spectroscopic and theoretical studies on dixanthogens: (ROC(S)S)2, with R = n-propyl and isopropyl |
| title |
Structural, spectroscopic and theoretical studies on dixanthogens: (ROC(S)S)2, with R = n-propyl and isopropyl |
| spellingShingle |
Structural, spectroscopic and theoretical studies on dixanthogens: (ROC(S)S)2, with R = n-propyl and isopropyl Juncal, Luciana Celeste Structural X-Ray Diffraction Ir, Raman And Uv-Vis Spectroscopy Quantum Chemistry Dixanthogens |
| title_short |
Structural, spectroscopic and theoretical studies on dixanthogens: (ROC(S)S)2, with R = n-propyl and isopropyl |
| title_full |
Structural, spectroscopic and theoretical studies on dixanthogens: (ROC(S)S)2, with R = n-propyl and isopropyl |
| title_fullStr |
Structural, spectroscopic and theoretical studies on dixanthogens: (ROC(S)S)2, with R = n-propyl and isopropyl |
| title_full_unstemmed |
Structural, spectroscopic and theoretical studies on dixanthogens: (ROC(S)S)2, with R = n-propyl and isopropyl |
| title_sort |
Structural, spectroscopic and theoretical studies on dixanthogens: (ROC(S)S)2, with R = n-propyl and isopropyl |
| dc.creator.none.fl_str_mv |
Juncal, Luciana Celeste Tobón Correa, Yeny Alexandra Piro, Oscar Enrique Della Védova, Carlos Omar Romano, Rosana Mariel |
| author |
Juncal, Luciana Celeste |
| author_facet |
Juncal, Luciana Celeste Tobón Correa, Yeny Alexandra Piro, Oscar Enrique Della Védova, Carlos Omar Romano, Rosana Mariel |
| author_role |
author |
| author2 |
Tobón Correa, Yeny Alexandra Piro, Oscar Enrique Della Védova, Carlos Omar Romano, Rosana Mariel |
| author2_role |
author author author author |
| dc.subject.none.fl_str_mv |
Structural X-Ray Diffraction Ir, Raman And Uv-Vis Spectroscopy Quantum Chemistry Dixanthogens |
| topic |
Structural X-Ray Diffraction Ir, Raman And Uv-Vis Spectroscopy Quantum Chemistry Dixanthogens |
| purl_subject.fl_str_mv |
https://purl.org/becyt/ford/1.3 https://purl.org/becyt/ford/1 https://purl.org/becyt/ford/1.4 https://purl.org/becyt/ford/1 |
| dc.description.none.fl_txt_mv |
Structural and conformational properties of two dixanthogen molecules, [CH3(CH2)2OC(S)S]2 and [(CH3)2CHOC(S)S]2, have been analyzed using a combined experimental and theoretical approach, with data obtained from structural X-ray diffraction methods, IR, Raman and UV-visible spectroscopies, and DFT calculations. [(CH3)2CHOC(S)S]2 crystallizes in the monoclinic P21/c space group with a = 9.735(1) Å, b = 12.588(3) Å, c = 12.131(2) Å, β = 112.65(1)°, and Z = 4 molecules per unit cell. The interactions in the crystal were modelled and interpreted by NBO analysis. [CH3(CH2)2OC(S)S]2 is liquid at room temperature, and the vibrational spectra were satisfactorily explained in terms of the equilibrium between three conformers, originating from the rotation of the two terminal CH3– groups, in agreement with the DFT predictions. The electronic spectra of both dixanthogens were assigned with the assistance of the TD-DFT calculations. Fil: Juncal, Luciana Celeste. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Química Inorgánica "Dr. Pedro J. Aymonino". Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Centro de Química Inorgánica "Dr. Pedro J. Aymonino"; Argentina Fil: Tobón Correa, Yeny Alexandra. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Química Inorgánica "Dr. Pedro J. Aymonino". Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Centro de Química Inorgánica "Dr. Pedro J. Aymonino"; Argentina Fil: Piro, Oscar Enrique. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Física La Plata. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Física La Plata; Argentina Fil: Della Védova, Carlos Omar. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Química Inorgánica "Dr. Pedro J. Aymonino". Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Centro de Química Inorgánica "Dr. Pedro J. Aymonino"; Argentina Fil: Romano, Rosana Mariel. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Química Inorgánica "Dr. Pedro J. Aymonino". Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Centro de Química Inorgánica "Dr. Pedro J. Aymonino"; Argentina |
| description |
Structural and conformational properties of two dixanthogen molecules, [CH3(CH2)2OC(S)S]2 and [(CH3)2CHOC(S)S]2, have been analyzed using a combined experimental and theoretical approach, with data obtained from structural X-ray diffraction methods, IR, Raman and UV-visible spectroscopies, and DFT calculations. [(CH3)2CHOC(S)S]2 crystallizes in the monoclinic P21/c space group with a = 9.735(1) Å, b = 12.588(3) Å, c = 12.131(2) Å, β = 112.65(1)°, and Z = 4 molecules per unit cell. The interactions in the crystal were modelled and interpreted by NBO analysis. [CH3(CH2)2OC(S)S]2 is liquid at room temperature, and the vibrational spectra were satisfactorily explained in terms of the equilibrium between three conformers, originating from the rotation of the two terminal CH3– groups, in agreement with the DFT predictions. The electronic spectra of both dixanthogens were assigned with the assistance of the TD-DFT calculations. |
| publishDate |
2014 |
| dc.date.none.fl_str_mv |
2014-05 |
| 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/11336/23893 Juncal, Luciana Celeste; Tobón Correa, Yeny Alexandra; Piro, Oscar Enrique; Della Védova, Carlos Omar; Romano, Rosana Mariel; Structural, spectroscopic and theoretical studies on dixanthogens: (ROC(S)S)2, with R = n-propyl and isopropyl; Royal Society of Chemistry; New Journal of Chemistry; 38; 8; 5-2014; 3708-3716 1144-0546 CONICET Digital CONICET |
| url |
http://hdl.handle.net/11336/23893 |
| identifier_str_mv |
Juncal, Luciana Celeste; Tobón Correa, Yeny Alexandra; Piro, Oscar Enrique; Della Védova, Carlos Omar; Romano, Rosana Mariel; Structural, spectroscopic and theoretical studies on dixanthogens: (ROC(S)S)2, with R = n-propyl and isopropyl; Royal Society of Chemistry; New Journal of Chemistry; 38; 8; 5-2014; 3708-3716 1144-0546 CONICET Digital CONICET |
| dc.language.none.fl_str_mv |
eng |
| language |
eng |
| dc.relation.none.fl_str_mv |
info:eu-repo/semantics/altIdentifier/doi/10.1039/c4nj00708e info:eu-repo/semantics/altIdentifier/url/http://pubs.rsc.org/en/Content/ArticleLanding/2014/NJ/C4NJ00708E |
| 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 application/pdf application/pdf application/pdf |
| dc.publisher.none.fl_str_mv |
Royal Society of Chemistry |
| publisher.none.fl_str_mv |
Royal Society of Chemistry |
| 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_ |
1842269943147528192 |
| score |
13.13397 |