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dc.contributor.author
Butler, Matias
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dc.contributor.author
Cabrera, Gabriela Myriam
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dc.date.available
2018-09-26T18:13:52Z
dc.date.issued
2017-11
dc.identifier.citation
Butler, Matias; Cabrera, Gabriela Myriam; A mass spectrometry and DFT study of pyrithione complexes with transition metals in the gas phase; John Wiley & Sons Ltd; Journal of Mass Spectrometry; 52; 11; 11-2017; 728-738
dc.identifier.issn
1076-5174
dc.identifier.uri
http://hdl.handle.net/11336/60933
dc.description.abstract
2-Mercaptopyridine N-oxide (pyrithione, PTOH) along with several transition metal ions forms coordination compounds displaying notable biological activities. Gas-phase complexes formed between pyrithione and manganese (II), cobalt (II), nickel (II), copper (II), and zinc (II) were investigated by infusion in the electrospray source of a quadrupole-time of flight mass spectrometer. Remarkably, positive ion mode spectra displayed the singly charged metal adduct ion [C10H8MN2O2S2]2+ ([M(PTO)2]+• or [M(DPTO)]+•), where DPTO is dipyrithione, 2,2′-dithiobis(pyridine N-oxide), among the most abundant peaks, implying a change in the oxidation state of whether the metal ion or the ligands. In addition, doubly charged ions were recognized as metal adduct ions containing DPTO ligands, [M(DPTO)n]2+. Generation of [M(PTO)2]+• / [M(DPTO)]+• could be traced by CID of [M(DPTO)2]2+, by observation of the sequential losses of a charged (PTO+) and a radical (PTO•) deprotonated pyrithione ligand. The fragmentation pathways of [M(PTO)2]+• / [M(DPTO)]+• were compared among the different metal ions, and some common features were noticed. Density functional theory (DFT) calculations were employed to study the structures of the observed adduct ions, and especially, to decide in the adduct ion [M(PTO)2]+• / [M(DPTO)]+• whether the ligands are 2 deprotonated pyrithiones or a single dipyrithione as well as the oxidation state of the metal ion in the complex. Characterization of gas-phase pyrithione metal ion complexes becomes important, especially taking into account the presence of a redox-active ligand in the complexes, because redox state changes that produce new species can have a marked effect on the overall toxicological/biological response elicited by the metal system.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
John Wiley & Sons Ltd
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dc.rights
info:eu-repo/semantics/embargoedAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject
Density Functional Theory
dc.subject
Electrospray Ionization Mass Spectrometry
dc.subject
Metal Complexes
dc.subject
Pyrithione
dc.subject
Redox-Active Ligand
dc.subject.classification
Otras Ciencias Químicas
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dc.subject.classification
Ciencias Químicas
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dc.subject.classification
CIENCIAS NATURALES Y EXACTAS
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dc.title
A mass spectrometry and DFT study of pyrithione complexes with transition metals in the gas phase
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2018-09-04T19:01:54Z
dc.identifier.eissn
1096-9888
dc.journal.volume
52
dc.journal.number
11
dc.journal.pagination
728-738
dc.journal.pais
Reino Unido
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dc.journal.ciudad
Chichester
dc.description.fil
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
dc.description.fil
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
dc.journal.title
Journal of Mass Spectrometry
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dc.rights.embargoDate
2018-12-01
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://onlinelibrary.wiley.com/doi/full/10.1002/jms.3976
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1002/jms.3976
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