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
- Institución
- Consejo Nacional de Investigaciones Científicas y Técnicas
- OAI Identificador
- oai:ri.conicet.gov.ar:11336/31996
Ver los metadatos del registro completo
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oai:ri.conicet.gov.ar:11336/31996 |
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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 Técnicas2025-09-29T09:40:04Zoai: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:34982025-09-29 09:40:04.669CONICET 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 |
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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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1844613267154010112 |
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13.070432 |