An experimental and DFT study of a disulfide-linked Schiff base: Synthesis, characterization and crystal structure of bis (3-methoxy-salicylidene-2-aminophenyl) disulfide in its an...

Autores
Ferraresi Curotto, Verónica; Echeverría, Gustavo Alberto; Piro, Oscar Enrique; Pis Diez, Reinaldo; Gonzalez Baro, Ana Cecilia
Año de publicación
2013
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
A detailed structural and spectroscopic study of the disulfide Schiff base obtained from condensation of 2-aminothiophenol and o-vanillin is reported. It includes the analyses of the anhydrous and monohydrate forms of the title compound. Structures of both solids were resolved by X-ray diffraction methods. A comparison between experimental and theoretical results is presented. The conformational space was searched and geometries were optimized both in gas phase and including solvent effects. Vibrational (IR and Raman) and electronic spectra were measured and assigned with the help of computational methods based on the Density Functional Theory. Calculated MEP-derived atomic charges were calculated to predict coordination sites for metal complexes formation.
Fil: Ferraresi Curotto, Verónica. 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. Universidad Nacional de Catamarca; Argentina
Fil: Echeverría, Gustavo Alberto. 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: 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: Pis Diez, Reinaldo. 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: Gonzalez Baro, Ana Cecilia. 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
X-Ray Diffraction
Spectroscopy
Dft Calculations
2-Aminothiophenol
O-Vainillin
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:11336/23892
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/23892
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling An experimental and DFT study of a disulfide-linked Schiff base: Synthesis, characterization and crystal structure of bis (3-methoxy-salicylidene-2-aminophenyl) disulfide in its anhydrous and monohydrate formsFerraresi Curotto, VerónicaEcheverría, Gustavo AlbertoPiro, Oscar EnriquePis Diez, ReinaldoGonzalez Baro, Ana CeciliaX-Ray DiffractionSpectroscopyDft Calculations2-AminothiophenolO-Vainillinhttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1https://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1A detailed structural and spectroscopic study of the disulfide Schiff base obtained from condensation of 2-aminothiophenol and o-vanillin is reported. It includes the analyses of the anhydrous and monohydrate forms of the title compound. Structures of both solids were resolved by X-ray diffraction methods. A comparison between experimental and theoretical results is presented. The conformational space was searched and geometries were optimized both in gas phase and including solvent effects. Vibrational (IR and Raman) and electronic spectra were measured and assigned with the help of computational methods based on the Density Functional Theory. Calculated MEP-derived atomic charges were calculated to predict coordination sites for metal complexes formation.Fil: Ferraresi Curotto, Verónica. 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. Universidad Nacional de Catamarca; ArgentinaFil: Echeverría, Gustavo Alberto. 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: 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: Pis Diez, Reinaldo. 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: Gonzalez Baro, Ana Cecilia. 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"; ArgentinaElsevier test2013-08-29info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/23892Ferraresi Curotto, Verónica; Echeverría, Gustavo Alberto; Piro, Oscar Enrique; Pis Diez, Reinaldo; Gonzalez Baro, Ana Cecilia; An experimental and DFT study of a disulfide-linked Schiff base: Synthesis, characterization and crystal structure of bis (3-methoxy-salicylidene-2-aminophenyl) disulfide in its anhydrous and monohydrate forms; Elsevier test; Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy; 118; 29-8-2013; 279-2861386-1425CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/http://linkinghub.elsevier.com/retrieve/pii/S1386142513009463info:eu-repo/semantics/altIdentifier/doi/10.1016/j.saa.2013.08.072info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T10:34:49Zoai:ri.conicet.gov.ar:11336/23892instacron: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:34982025-09-29 10:34:49.703CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv An experimental and DFT study of a disulfide-linked Schiff base: Synthesis, characterization and crystal structure of bis (3-methoxy-salicylidene-2-aminophenyl) disulfide in its anhydrous and monohydrate forms
title An experimental and DFT study of a disulfide-linked Schiff base: Synthesis, characterization and crystal structure of bis (3-methoxy-salicylidene-2-aminophenyl) disulfide in its anhydrous and monohydrate forms
spellingShingle An experimental and DFT study of a disulfide-linked Schiff base: Synthesis, characterization and crystal structure of bis (3-methoxy-salicylidene-2-aminophenyl) disulfide in its anhydrous and monohydrate forms
Ferraresi Curotto, Verónica
X-Ray Diffraction
Spectroscopy
Dft Calculations
2-Aminothiophenol
O-Vainillin
title_short An experimental and DFT study of a disulfide-linked Schiff base: Synthesis, characterization and crystal structure of bis (3-methoxy-salicylidene-2-aminophenyl) disulfide in its anhydrous and monohydrate forms
title_full An experimental and DFT study of a disulfide-linked Schiff base: Synthesis, characterization and crystal structure of bis (3-methoxy-salicylidene-2-aminophenyl) disulfide in its anhydrous and monohydrate forms
title_fullStr An experimental and DFT study of a disulfide-linked Schiff base: Synthesis, characterization and crystal structure of bis (3-methoxy-salicylidene-2-aminophenyl) disulfide in its anhydrous and monohydrate forms
title_full_unstemmed An experimental and DFT study of a disulfide-linked Schiff base: Synthesis, characterization and crystal structure of bis (3-methoxy-salicylidene-2-aminophenyl) disulfide in its anhydrous and monohydrate forms
title_sort An experimental and DFT study of a disulfide-linked Schiff base: Synthesis, characterization and crystal structure of bis (3-methoxy-salicylidene-2-aminophenyl) disulfide in its anhydrous and monohydrate forms
dc.creator.none.fl_str_mv Ferraresi Curotto, Verónica
Echeverría, Gustavo Alberto
Piro, Oscar Enrique
Pis Diez, Reinaldo
Gonzalez Baro, Ana Cecilia
author Ferraresi Curotto, Verónica
author_facet Ferraresi Curotto, Verónica
Echeverría, Gustavo Alberto
Piro, Oscar Enrique
Pis Diez, Reinaldo
Gonzalez Baro, Ana Cecilia
author_role author
author2 Echeverría, Gustavo Alberto
Piro, Oscar Enrique
Pis Diez, Reinaldo
Gonzalez Baro, Ana Cecilia
author2_role author
author
author
author
dc.subject.none.fl_str_mv X-Ray Diffraction
Spectroscopy
Dft Calculations
2-Aminothiophenol
O-Vainillin
topic X-Ray Diffraction
Spectroscopy
Dft Calculations
2-Aminothiophenol
O-Vainillin
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 A detailed structural and spectroscopic study of the disulfide Schiff base obtained from condensation of 2-aminothiophenol and o-vanillin is reported. It includes the analyses of the anhydrous and monohydrate forms of the title compound. Structures of both solids were resolved by X-ray diffraction methods. A comparison between experimental and theoretical results is presented. The conformational space was searched and geometries were optimized both in gas phase and including solvent effects. Vibrational (IR and Raman) and electronic spectra were measured and assigned with the help of computational methods based on the Density Functional Theory. Calculated MEP-derived atomic charges were calculated to predict coordination sites for metal complexes formation.
Fil: Ferraresi Curotto, Verónica. 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. Universidad Nacional de Catamarca; Argentina
Fil: Echeverría, Gustavo Alberto. 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: 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: Pis Diez, Reinaldo. 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: Gonzalez Baro, Ana Cecilia. 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 A detailed structural and spectroscopic study of the disulfide Schiff base obtained from condensation of 2-aminothiophenol and o-vanillin is reported. It includes the analyses of the anhydrous and monohydrate forms of the title compound. Structures of both solids were resolved by X-ray diffraction methods. A comparison between experimental and theoretical results is presented. The conformational space was searched and geometries were optimized both in gas phase and including solvent effects. Vibrational (IR and Raman) and electronic spectra were measured and assigned with the help of computational methods based on the Density Functional Theory. Calculated MEP-derived atomic charges were calculated to predict coordination sites for metal complexes formation.
publishDate 2013
dc.date.none.fl_str_mv 2013-08-29
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/11336/23892
Ferraresi Curotto, Verónica; Echeverría, Gustavo Alberto; Piro, Oscar Enrique; Pis Diez, Reinaldo; Gonzalez Baro, Ana Cecilia; An experimental and DFT study of a disulfide-linked Schiff base: Synthesis, characterization and crystal structure of bis (3-methoxy-salicylidene-2-aminophenyl) disulfide in its anhydrous and monohydrate forms; Elsevier test; Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy; 118; 29-8-2013; 279-286
1386-1425
CONICET Digital
CONICET
url http://hdl.handle.net/11336/23892
identifier_str_mv Ferraresi Curotto, Verónica; Echeverría, Gustavo Alberto; Piro, Oscar Enrique; Pis Diez, Reinaldo; Gonzalez Baro, Ana Cecilia; An experimental and DFT study of a disulfide-linked Schiff base: Synthesis, characterization and crystal structure of bis (3-methoxy-salicylidene-2-aminophenyl) disulfide in its anhydrous and monohydrate forms; Elsevier test; Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy; 118; 29-8-2013; 279-286
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/http://linkinghub.elsevier.com/retrieve/pii/S1386142513009463
info:eu-repo/semantics/altIdentifier/doi/10.1016/j.saa.2013.08.072
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
dc.publisher.none.fl_str_mv Elsevier test
publisher.none.fl_str_mv Elsevier test
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
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score 13.070432

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