Gas Phase Structure and Reactivity of Doubly Charged Microhydrated Calcium(II)-Catechol Complexes Probed by Infrared Spectroscopy

Autores
Butler, Matias; Arroyo Mañez, Pau; Cabrera, Gabriela Myriam; Phillipe Maître
Año de publicación
2014
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
Doubly charged microhydrated adducts formed from catechol and calcium(II) were produced in the gas phase using electrospray ionization (ESI) appearing as the most important ions in the mass spectra recorded. The gas phase structures of [Ca(catechol)2(H2O)]2+ and [Ca(catechol)2(H2O)2]2+ have been assayed by IR multiphoton dissociation (IRMPD) spectroscopy, recording their vibrational spectra in the 3450–3750 cm–1 range (OH stretching region) and in the 900–1700 cm–1 fingerprint spectral region. The agreement between experimental and calculated IR spectra of the selected cluster ions confirmed the suitability of the proposed geometries. In addition, quantum chemical calculations at the B3LYP/6-311+G(d,p) level of theory were performed for [Ca(catechol)2(H2O)]2+ to gain insight into the major routes of dissociation. The results suggest that loss of the water molecule is the lowest energy fragmentation channel followed by charge separation products and neutral loss of one catechol molecule, in agreement with the product ions observed upon collision-induced dissociation (CID).
Fil: Butler, Matias. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Unidad de Microanálisis y Métodos Físicos en Química Orgánica. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Unidad de Microanálisis y Métodos Físicos en Química Orgánica; Argentina
Fil: Arroyo Mañez, Pau. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Unidad de Microanálisis y Métodos Físicos en Química Orgánica. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Unidad de Microanálisis y Métodos Físicos en Química Orgánica; Argentina
Fil: Cabrera, Gabriela Myriam. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Unidad de Microanálisis y Métodos Físicos en Química Orgánica. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Unidad de Microanálisis y Métodos Físicos en Química Orgánica; Argentina
Fil: Phillipe Maître. Universite Paris Sud; Francia
Materia
ELECTROSPRAY IONIZATION MASS SPECTROMETRY (ESI-MS)
METAL ADDUCTS IONS
IR MULTIPHOTON DISSOCIATION (IRMPD)
AB INITION QUANTUM CHEMICAL CALCULATIONS
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:11336/31996
Acceder
id CONICETDig_777676639b1ebb87627732244c0f9e86
oai_identifier_str oai:ri.conicet.gov.ar:11336/31996
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Gas Phase Structure and Reactivity of Doubly Charged Microhydrated Calcium(II)-Catechol Complexes Probed by Infrared SpectroscopyButler, MatiasArroyo Mañez, PauCabrera, Gabriela MyriamPhillipe MaîtreELECTROSPRAY IONIZATION MASS SPECTROMETRY (ESI-MS)METAL ADDUCTS IONSIR MULTIPHOTON DISSOCIATION (IRMPD)AB INITION QUANTUM CHEMICAL CALCULATIONShttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1Doubly charged microhydrated adducts formed from catechol and calcium(II) were produced in the gas phase using electrospray ionization (ESI) appearing as the most important ions in the mass spectra recorded. The gas phase structures of [Ca(catechol)2(H2O)]2+ and [Ca(catechol)2(H2O)2]2+ have been assayed by IR multiphoton dissociation (IRMPD) spectroscopy, recording their vibrational spectra in the 3450–3750 cm–1 range (OH stretching region) and in the 900–1700 cm–1 fingerprint spectral region. The agreement between experimental and calculated IR spectra of the selected cluster ions confirmed the suitability of the proposed geometries. In addition, quantum chemical calculations at the B3LYP/6-311+G(d,p) level of theory were performed for [Ca(catechol)2(H2O)]2+ to gain insight into the major routes of dissociation. The results suggest that loss of the water molecule is the lowest energy fragmentation channel followed by charge separation products and neutral loss of one catechol molecule, in agreement with the product ions observed upon collision-induced dissociation (CID).Fil: Butler, Matias. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Unidad de Microanálisis y Métodos Físicos en Química Orgánica. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Unidad de Microanálisis y Métodos Físicos en Química Orgánica; ArgentinaFil: Arroyo Mañez, Pau. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Unidad de Microanálisis y Métodos Físicos en Química Orgánica. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Unidad de Microanálisis y Métodos Físicos en Química Orgánica; ArgentinaFil: Cabrera, Gabriela Myriam. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Unidad de Microanálisis y Métodos Físicos en Química Orgánica. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Unidad de Microanálisis y Métodos Físicos en Química Orgánica; ArgentinaFil: Phillipe Maître. Universite Paris Sud; FranciaAmerican Chemical Society2014-06info: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/11336/31996Phillipe Maître; Cabrera, Gabriela Myriam; Arroyo Mañez, Pau; Butler, Matias; Gas Phase Structure and Reactivity of Doubly Charged Microhydrated Calcium(II)-Catechol Complexes Probed by Infrared Spectroscopy; American Chemical Society; Journal of Physical Chemistry A; 118; 27; 6-2014; 4942-49541089-5639CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1021/jp503789jinfo:eu-repo/semantics/altIdentifier/url/http://pubs.acs.org/doi/10.1021/jp503789jinfo:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-22T11:08:30Zoai:ri.conicet.gov.ar:11336/31996instacron: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:34982025-10-22 11:08:31.46CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Gas Phase Structure and Reactivity of Doubly Charged Microhydrated Calcium(II)-Catechol Complexes Probed by Infrared Spectroscopy
title Gas Phase Structure and Reactivity of Doubly Charged Microhydrated Calcium(II)-Catechol Complexes Probed by Infrared Spectroscopy
spellingShingle Gas Phase Structure and Reactivity of Doubly Charged Microhydrated Calcium(II)-Catechol Complexes Probed by Infrared Spectroscopy
Butler, Matias
ELECTROSPRAY IONIZATION MASS SPECTROMETRY (ESI-MS)
METAL ADDUCTS IONS
IR MULTIPHOTON DISSOCIATION (IRMPD)
AB INITION QUANTUM CHEMICAL CALCULATIONS
title_short Gas Phase Structure and Reactivity of Doubly Charged Microhydrated Calcium(II)-Catechol Complexes Probed by Infrared Spectroscopy
title_full Gas Phase Structure and Reactivity of Doubly Charged Microhydrated Calcium(II)-Catechol Complexes Probed by Infrared Spectroscopy
title_fullStr Gas Phase Structure and Reactivity of Doubly Charged Microhydrated Calcium(II)-Catechol Complexes Probed by Infrared Spectroscopy
title_full_unstemmed Gas Phase Structure and Reactivity of Doubly Charged Microhydrated Calcium(II)-Catechol Complexes Probed by Infrared Spectroscopy
title_sort Gas Phase Structure and Reactivity of Doubly Charged Microhydrated Calcium(II)-Catechol Complexes Probed by Infrared Spectroscopy
dc.creator.none.fl_str_mv Butler, Matias
Arroyo Mañez, Pau
Cabrera, Gabriela Myriam
Phillipe Maître
author Butler, Matias
author_facet Butler, Matias
Arroyo Mañez, Pau
Cabrera, Gabriela Myriam
Phillipe Maître
author_role author
author2 Arroyo Mañez, Pau
Cabrera, Gabriela Myriam
Phillipe Maître
author2_role author
author
author
dc.subject.none.fl_str_mv ELECTROSPRAY IONIZATION MASS SPECTROMETRY (ESI-MS)
METAL ADDUCTS IONS
IR MULTIPHOTON DISSOCIATION (IRMPD)
AB INITION QUANTUM CHEMICAL CALCULATIONS
topic ELECTROSPRAY IONIZATION MASS SPECTROMETRY (ESI-MS)
METAL ADDUCTS IONS
IR MULTIPHOTON DISSOCIATION (IRMPD)
AB INITION QUANTUM CHEMICAL CALCULATIONS
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv Doubly charged microhydrated adducts formed from catechol and calcium(II) were produced in the gas phase using electrospray ionization (ESI) appearing as the most important ions in the mass spectra recorded. The gas phase structures of [Ca(catechol)2(H2O)]2+ and [Ca(catechol)2(H2O)2]2+ have been assayed by IR multiphoton dissociation (IRMPD) spectroscopy, recording their vibrational spectra in the 3450–3750 cm–1 range (OH stretching region) and in the 900–1700 cm–1 fingerprint spectral region. The agreement between experimental and calculated IR spectra of the selected cluster ions confirmed the suitability of the proposed geometries. In addition, quantum chemical calculations at the B3LYP/6-311+G(d,p) level of theory were performed for [Ca(catechol)2(H2O)]2+ to gain insight into the major routes of dissociation. The results suggest that loss of the water molecule is the lowest energy fragmentation channel followed by charge separation products and neutral loss of one catechol molecule, in agreement with the product ions observed upon collision-induced dissociation (CID).
Fil: Butler, Matias. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Unidad de Microanálisis y Métodos Físicos en Química Orgánica. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Unidad de Microanálisis y Métodos Físicos en Química Orgánica; Argentina
Fil: Arroyo Mañez, Pau. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Unidad de Microanálisis y Métodos Físicos en Química Orgánica. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Unidad de Microanálisis y Métodos Físicos en Química Orgánica; Argentina
Fil: Cabrera, Gabriela Myriam. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Unidad de Microanálisis y Métodos Físicos en Química Orgánica. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Unidad de Microanálisis y Métodos Físicos en Química Orgánica; Argentina
Fil: Phillipe Maître. Universite Paris Sud; Francia
description Doubly charged microhydrated adducts formed from catechol and calcium(II) were produced in the gas phase using electrospray ionization (ESI) appearing as the most important ions in the mass spectra recorded. The gas phase structures of [Ca(catechol)2(H2O)]2+ and [Ca(catechol)2(H2O)2]2+ have been assayed by IR multiphoton dissociation (IRMPD) spectroscopy, recording their vibrational spectra in the 3450–3750 cm–1 range (OH stretching region) and in the 900–1700 cm–1 fingerprint spectral region. The agreement between experimental and calculated IR spectra of the selected cluster ions confirmed the suitability of the proposed geometries. In addition, quantum chemical calculations at the B3LYP/6-311+G(d,p) level of theory were performed for [Ca(catechol)2(H2O)]2+ to gain insight into the major routes of dissociation. The results suggest that loss of the water molecule is the lowest energy fragmentation channel followed by charge separation products and neutral loss of one catechol molecule, in agreement with the product ions observed upon collision-induced dissociation (CID).
publishDate 2014
dc.date.none.fl_str_mv 2014-06
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/11336/31996
Phillipe Maître; Cabrera, Gabriela Myriam; Arroyo Mañez, Pau; Butler, Matias; Gas Phase Structure and Reactivity of Doubly Charged Microhydrated Calcium(II)-Catechol Complexes Probed by Infrared Spectroscopy; American Chemical Society; Journal of Physical Chemistry A; 118; 27; 6-2014; 4942-4954
1089-5639
CONICET Digital
CONICET
url http://hdl.handle.net/11336/31996
identifier_str_mv Phillipe Maître; Cabrera, Gabriela Myriam; Arroyo Mañez, Pau; Butler, Matias; Gas Phase Structure and Reactivity of Doubly Charged Microhydrated Calcium(II)-Catechol Complexes Probed by Infrared Spectroscopy; American Chemical Society; Journal of Physical Chemistry A; 118; 27; 6-2014; 4942-4954
1089-5639
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1021/jp503789j
info:eu-repo/semantics/altIdentifier/url/http://pubs.acs.org/doi/10.1021/jp503789j
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 American Chemical Society
publisher.none.fl_str_mv American Chemical Society
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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