Absolute ionization and dissociation cross sections of tetrahydrofuran: Fragmentation-ion production mechanisms
Autor(a) principal: | |
---|---|
Data de Publicação: | 2019 |
Outros Autores: | , , , , |
Tipo de documento: | Artigo |
Idioma: | eng |
Título da fonte: | Repositório Institucional da UNESP |
Texto Completo: | http://dx.doi.org/10.1063/1.5115403 http://hdl.handle.net/11449/184642 |
Resumo: | We report an experimental and theoretical investigation on the absolute ionization and fragmentation cross sections of tetrahydrofuran (THF, C4H8O), a base molecule of the DNA-backbone. The measurements enabled the identification of 50 ionic species produced by 12 eV up to 2000 eV electron impact which allowed us to make a close inspection of the mechanisms of both the primary vacancy production and the postcollisional fragmentation pathways which lead to the fragment ions. The experimental cross sections of the ionic species were examined in the framework of the fragmentation matrix model to attribute from which molecular orbitals (MOs) the electron is removed and find out the relative contribution of up to 15 outer and inner valence MOs in the fragment-ion production. A comparison between measured and calculated dissociative cross sections relative to the molecular parent ion cross section allowed us to clearly identify the prevalence of the single or double ionization in the fragment-ion production. Due to these different production mechanisms, the relative proportion of some ejected fragment-ions strongly depends on the impact energy. The single ionization of the MOs leading to selected fragment ions was compared to those measured at a low electron-impact energy using a reaction microscope with good agreement between the two techniques. The formation of the dications C4HnO2+, excluding the molecular parent dication, is also presented. Published under license by AIP Publishing. |
id |
UNSP_b0a0d2c71e621b42b27acb759a4db251 |
---|---|
oai_identifier_str |
oai:repositorio.unesp.br:11449/184642 |
network_acronym_str |
UNSP |
network_name_str |
Repositório Institucional da UNESP |
repository_id_str |
2946 |
spelling |
Absolute ionization and dissociation cross sections of tetrahydrofuran: Fragmentation-ion production mechanismsWe report an experimental and theoretical investigation on the absolute ionization and fragmentation cross sections of tetrahydrofuran (THF, C4H8O), a base molecule of the DNA-backbone. The measurements enabled the identification of 50 ionic species produced by 12 eV up to 2000 eV electron impact which allowed us to make a close inspection of the mechanisms of both the primary vacancy production and the postcollisional fragmentation pathways which lead to the fragment ions. The experimental cross sections of the ionic species were examined in the framework of the fragmentation matrix model to attribute from which molecular orbitals (MOs) the electron is removed and find out the relative contribution of up to 15 outer and inner valence MOs in the fragment-ion production. A comparison between measured and calculated dissociative cross sections relative to the molecular parent ion cross section allowed us to clearly identify the prevalence of the single or double ionization in the fragment-ion production. Due to these different production mechanisms, the relative proportion of some ejected fragment-ions strongly depends on the impact energy. The single ionization of the MOs leading to selected fragment ions was compared to those measured at a low electron-impact energy using a reaction microscope with good agreement between the two techniques. The formation of the dications C4HnO2+, excluding the molecular parent dication, is also presented. Published under license by AIP Publishing.Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)PTBUniv Fed Rio de Janeiro, Inst Fis, BR-21941972 Rio De Janeiro, RJ, BrazilPhys Tech Bundesanstalt, Bundesallee 100, Braunschweig, GermanyUniv Fed Sao Carlos, Dept Quim, BR-13565905 Sao Carlos, SP, BrazilUniv Estadua Paulista Julio de Mesquita Filho, Inst Quim Araraquara, BR-14800901 Araraquara, SP, BrazilUniv Estadua Paulista Julio de Mesquita Filho, Inst Quim Araraquara, BR-14800901 Araraquara, SP, BrazilCAPES: 001FAPESP: 2015/08258-2Amer Inst PhysicsUniversidade Federal do Rio de Janeiro (UFRJ)Phys Tech BundesanstaltUniversidade Federal de São Carlos (UFSCar)Universidade Estadual Paulista (Unesp)Wolff, W.Rudek, B.Silva, L. A. da [UNESP]Hilgers, G.Montenegro, E. C.Homem, M. G. P.2019-10-04T12:15:32Z2019-10-04T12:15:32Z2019-08-14info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/article13http://dx.doi.org/10.1063/1.5115403Journal Of Chemical Physics. Melville: Amer Inst Physics, v. 151, n. 6, 13 p., 2019.0021-9606http://hdl.handle.net/11449/18464210.1063/1.5115403WOS:000481452400053Web of Sciencereponame:Repositório Institucional da UNESPinstname:Universidade Estadual Paulista (UNESP)instacron:UNESPengJournal Of Chemical Physicsinfo:eu-repo/semantics/openAccess2021-10-22T18:27:14Zoai:repositorio.unesp.br:11449/184642Repositório InstitucionalPUBhttp://repositorio.unesp.br/oai/requestopendoar:29462021-10-22T18:27:14Repositório Institucional da UNESP - Universidade Estadual Paulista (UNESP)false |
dc.title.none.fl_str_mv |
Absolute ionization and dissociation cross sections of tetrahydrofuran: Fragmentation-ion production mechanisms |
title |
Absolute ionization and dissociation cross sections of tetrahydrofuran: Fragmentation-ion production mechanisms |
spellingShingle |
Absolute ionization and dissociation cross sections of tetrahydrofuran: Fragmentation-ion production mechanisms Wolff, W. |
title_short |
Absolute ionization and dissociation cross sections of tetrahydrofuran: Fragmentation-ion production mechanisms |
title_full |
Absolute ionization and dissociation cross sections of tetrahydrofuran: Fragmentation-ion production mechanisms |
title_fullStr |
Absolute ionization and dissociation cross sections of tetrahydrofuran: Fragmentation-ion production mechanisms |
title_full_unstemmed |
Absolute ionization and dissociation cross sections of tetrahydrofuran: Fragmentation-ion production mechanisms |
title_sort |
Absolute ionization and dissociation cross sections of tetrahydrofuran: Fragmentation-ion production mechanisms |
author |
Wolff, W. |
author_facet |
Wolff, W. Rudek, B. Silva, L. A. da [UNESP] Hilgers, G. Montenegro, E. C. Homem, M. G. P. |
author_role |
author |
author2 |
Rudek, B. Silva, L. A. da [UNESP] Hilgers, G. Montenegro, E. C. Homem, M. G. P. |
author2_role |
author author author author author |
dc.contributor.none.fl_str_mv |
Universidade Federal do Rio de Janeiro (UFRJ) Phys Tech Bundesanstalt Universidade Federal de São Carlos (UFSCar) Universidade Estadual Paulista (Unesp) |
dc.contributor.author.fl_str_mv |
Wolff, W. Rudek, B. Silva, L. A. da [UNESP] Hilgers, G. Montenegro, E. C. Homem, M. G. P. |
description |
We report an experimental and theoretical investigation on the absolute ionization and fragmentation cross sections of tetrahydrofuran (THF, C4H8O), a base molecule of the DNA-backbone. The measurements enabled the identification of 50 ionic species produced by 12 eV up to 2000 eV electron impact which allowed us to make a close inspection of the mechanisms of both the primary vacancy production and the postcollisional fragmentation pathways which lead to the fragment ions. The experimental cross sections of the ionic species were examined in the framework of the fragmentation matrix model to attribute from which molecular orbitals (MOs) the electron is removed and find out the relative contribution of up to 15 outer and inner valence MOs in the fragment-ion production. A comparison between measured and calculated dissociative cross sections relative to the molecular parent ion cross section allowed us to clearly identify the prevalence of the single or double ionization in the fragment-ion production. Due to these different production mechanisms, the relative proportion of some ejected fragment-ions strongly depends on the impact energy. The single ionization of the MOs leading to selected fragment ions was compared to those measured at a low electron-impact energy using a reaction microscope with good agreement between the two techniques. The formation of the dications C4HnO2+, excluding the molecular parent dication, is also presented. Published under license by AIP Publishing. |
publishDate |
2019 |
dc.date.none.fl_str_mv |
2019-10-04T12:15:32Z 2019-10-04T12:15:32Z 2019-08-14 |
dc.type.status.fl_str_mv |
info:eu-repo/semantics/publishedVersion |
dc.type.driver.fl_str_mv |
info:eu-repo/semantics/article |
format |
article |
status_str |
publishedVersion |
dc.identifier.uri.fl_str_mv |
http://dx.doi.org/10.1063/1.5115403 Journal Of Chemical Physics. Melville: Amer Inst Physics, v. 151, n. 6, 13 p., 2019. 0021-9606 http://hdl.handle.net/11449/184642 10.1063/1.5115403 WOS:000481452400053 |
url |
http://dx.doi.org/10.1063/1.5115403 http://hdl.handle.net/11449/184642 |
identifier_str_mv |
Journal Of Chemical Physics. Melville: Amer Inst Physics, v. 151, n. 6, 13 p., 2019. 0021-9606 10.1063/1.5115403 WOS:000481452400053 |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
Journal Of Chemical Physics |
dc.rights.driver.fl_str_mv |
info:eu-repo/semantics/openAccess |
eu_rights_str_mv |
openAccess |
dc.format.none.fl_str_mv |
13 |
dc.publisher.none.fl_str_mv |
Amer Inst Physics |
publisher.none.fl_str_mv |
Amer Inst Physics |
dc.source.none.fl_str_mv |
Web of Science reponame:Repositório Institucional da UNESP instname:Universidade Estadual Paulista (UNESP) instacron:UNESP |
instname_str |
Universidade Estadual Paulista (UNESP) |
instacron_str |
UNESP |
institution |
UNESP |
reponame_str |
Repositório Institucional da UNESP |
collection |
Repositório Institucional da UNESP |
repository.name.fl_str_mv |
Repositório Institucional da UNESP - Universidade Estadual Paulista (UNESP) |
repository.mail.fl_str_mv |
|
_version_ |
1803649786670219264 |