Electronic structure determination using an assembly of conventional and synchrotron techniques : The case of a xanthate complex

Autores
Juncal, Luciana Celeste; Avila, José; Asensio, Maria Carmen; Della Védova, Carlos Omar; Romano, Rosana Mariel
Año de publicación
2017
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
The electronic properties of the coordination complex nickel (II) bis-n-propylxanthate, Ni(CH3(CH2)2OC(S)S)2, were studied by a combination of complementary experimental (both laboratory and synchrotron based techniques) and theoretical methods. Energy differences between HOMOs and LUMOs were determined from UV–visible spectroscopy. The assignment of the transitions were performed with the aid of TD-DFT calculations and based in symmetry considerations. The analysis of the Raman excitation profiles of selected vibrational modes of the complex, taken in resonance with a particular electronic transition, was found to reinforce the electronic assignment. Experimental binding energies of inner and core electrons were determined by PES measurements. Ni K-edge, S K-edge, Ni L-edge, O K-edge and C K-edge XANES spectra were interpreted in terms of the promotion of core electrons to unoccupied electronic levels. An experimental quantitative molecular orbital diagram was constructed using the information extracted from the different techniques.
Centro de Química Inorgánica
Materia
Ciencias Exactas
Química
X-ray absorption spectroscopy
Resonance Raman spectroscopy
Photoelectron spectroscopy
UV–visible spectroscopy
Nivel de accesibilidad
acceso abierto
Condiciones de uso
http://creativecommons.org/licenses/by-nc-sa/4.0/
Repositorio
SEDICI (UNLP)
Institución
Universidad Nacional de La Plata
OAI Identificador
oai:sedici.unlp.edu.ar:10915/104913
Acceder
id SEDICI_e43679ef47ad51e74ecb89289f2fb326
oai_identifier_str oai:sedici.unlp.edu.ar:10915/104913
network_acronym_str SEDICI
repository_id_str 1329
network_name_str SEDICI (UNLP)
spelling Electronic structure determination using an assembly of conventional and synchrotron techniques : The case of a xanthate complexJuncal, Luciana CelesteAvila, JoséAsensio, Maria CarmenDella Védova, Carlos OmarRomano, Rosana MarielCiencias ExactasQuímicaX-ray absorption spectroscopyResonance Raman spectroscopyPhotoelectron spectroscopyUV–visible spectroscopyThe electronic properties of the coordination complex nickel (II) bis-n-propylxanthate, Ni(CH<sub>3</sub>(CH2)<sub>2</sub>OC(S)S)<sub>2</sub>, were studied by a combination of complementary experimental (both laboratory and synchrotron based techniques) and theoretical methods. Energy differences between HOMOs and LUMOs were determined from UV–visible spectroscopy. The assignment of the transitions were performed with the aid of TD-DFT calculations and based in symmetry considerations. The analysis of the Raman excitation profiles of selected vibrational modes of the complex, taken in resonance with a particular electronic transition, was found to reinforce the electronic assignment. Experimental binding energies of inner and core electrons were determined by PES measurements. Ni K-edge, S K-edge, Ni L-edge, O K-edge and C K-edge XANES spectra were interpreted in terms of the promotion of core electrons to unoccupied electronic levels. An experimental quantitative molecular orbital diagram was constructed using the information extracted from the different techniques.Centro de Química Inorgánica2017info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionArticulohttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdf183-192http://sedici.unlp.edu.ar/handle/10915/104913enginfo:eu-repo/semantics/altIdentifier/issn/1386-1425info:eu-repo/semantics/altIdentifier/doi/10.1016/j.saa.2017.03.002info:eu-repo/semantics/openAccesshttp://creativecommons.org/licenses/by-nc-sa/4.0/Creative Commons Attribution-NonCommercial-ShareAlike 4.0 International (CC BY-NC-SA 4.0)reponame:SEDICI (UNLP)instname:Universidad Nacional de La Platainstacron:UNLP2025-09-29T11:22:58Zoai:sedici.unlp.edu.ar:10915/104913Institucionalhttp://sedici.unlp.edu.ar/Universidad públicaNo correspondehttp://sedici.unlp.edu.ar/oai/snrdalira@sedici.unlp.edu.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:13292025-09-29 11:22:58.847SEDICI (UNLP) - Universidad Nacional de La Platafalse
dc.title.none.fl_str_mv Electronic structure determination using an assembly of conventional and synchrotron techniques : The case of a xanthate complex
title Electronic structure determination using an assembly of conventional and synchrotron techniques : The case of a xanthate complex
spellingShingle Electronic structure determination using an assembly of conventional and synchrotron techniques : The case of a xanthate complex
Juncal, Luciana Celeste
Ciencias Exactas
Química
X-ray absorption spectroscopy
Resonance Raman spectroscopy
Photoelectron spectroscopy
UV–visible spectroscopy
title_short Electronic structure determination using an assembly of conventional and synchrotron techniques : The case of a xanthate complex
title_full Electronic structure determination using an assembly of conventional and synchrotron techniques : The case of a xanthate complex
title_fullStr Electronic structure determination using an assembly of conventional and synchrotron techniques : The case of a xanthate complex
title_full_unstemmed Electronic structure determination using an assembly of conventional and synchrotron techniques : The case of a xanthate complex
title_sort Electronic structure determination using an assembly of conventional and synchrotron techniques : The case of a xanthate complex
dc.creator.none.fl_str_mv Juncal, Luciana Celeste
Avila, José
Asensio, Maria Carmen
Della Védova, Carlos Omar
Romano, Rosana Mariel
author Juncal, Luciana Celeste
author_facet Juncal, Luciana Celeste
Avila, José
Asensio, Maria Carmen
Della Védova, Carlos Omar
Romano, Rosana Mariel
author_role author
author2 Avila, José
Asensio, Maria Carmen
Della Védova, Carlos Omar
Romano, Rosana Mariel
author2_role author
author
author
author
dc.subject.none.fl_str_mv Ciencias Exactas
Química
X-ray absorption spectroscopy
Resonance Raman spectroscopy
Photoelectron spectroscopy
UV–visible spectroscopy
topic Ciencias Exactas
Química
X-ray absorption spectroscopy
Resonance Raman spectroscopy
Photoelectron spectroscopy
UV–visible spectroscopy
dc.description.none.fl_txt_mv The electronic properties of the coordination complex nickel (II) bis-n-propylxanthate, Ni(CH<sub>3</sub>(CH2)<sub>2</sub>OC(S)S)<sub>2</sub>, were studied by a combination of complementary experimental (both laboratory and synchrotron based techniques) and theoretical methods. Energy differences between HOMOs and LUMOs were determined from UV–visible spectroscopy. The assignment of the transitions were performed with the aid of TD-DFT calculations and based in symmetry considerations. The analysis of the Raman excitation profiles of selected vibrational modes of the complex, taken in resonance with a particular electronic transition, was found to reinforce the electronic assignment. Experimental binding energies of inner and core electrons were determined by PES measurements. Ni K-edge, S K-edge, Ni L-edge, O K-edge and C K-edge XANES spectra were interpreted in terms of the promotion of core electrons to unoccupied electronic levels. An experimental quantitative molecular orbital diagram was constructed using the information extracted from the different techniques.
Centro de Química Inorgánica
description The electronic properties of the coordination complex nickel (II) bis-n-propylxanthate, Ni(CH<sub>3</sub>(CH2)<sub>2</sub>OC(S)S)<sub>2</sub>, were studied by a combination of complementary experimental (both laboratory and synchrotron based techniques) and theoretical methods. Energy differences between HOMOs and LUMOs were determined from UV–visible spectroscopy. The assignment of the transitions were performed with the aid of TD-DFT calculations and based in symmetry considerations. The analysis of the Raman excitation profiles of selected vibrational modes of the complex, taken in resonance with a particular electronic transition, was found to reinforce the electronic assignment. Experimental binding energies of inner and core electrons were determined by PES measurements. Ni K-edge, S K-edge, Ni L-edge, O K-edge and C K-edge XANES spectra were interpreted in terms of the promotion of core electrons to unoccupied electronic levels. An experimental quantitative molecular orbital diagram was constructed using the information extracted from the different techniques.
publishDate 2017
dc.date.none.fl_str_mv 2017
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
Articulo
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://sedici.unlp.edu.ar/handle/10915/104913
url http://sedici.unlp.edu.ar/handle/10915/104913
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/issn/1386-1425
info:eu-repo/semantics/altIdentifier/doi/10.1016/j.saa.2017.03.002
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
http://creativecommons.org/licenses/by-nc-sa/4.0/
Creative Commons Attribution-NonCommercial-ShareAlike 4.0 International (CC BY-NC-SA 4.0)
eu_rights_str_mv openAccess
rights_invalid_str_mv http://creativecommons.org/licenses/by-nc-sa/4.0/
Creative Commons Attribution-NonCommercial-ShareAlike 4.0 International (CC BY-NC-SA 4.0)
dc.format.none.fl_str_mv application/pdf
183-192
dc.source.none.fl_str_mv reponame:SEDICI (UNLP)
instname:Universidad Nacional de La Plata
instacron:UNLP
reponame_str SEDICI (UNLP)
collection SEDICI (UNLP)
instname_str Universidad Nacional de La Plata
instacron_str UNLP
institution UNLP
repository.name.fl_str_mv SEDICI (UNLP) - Universidad Nacional de La Plata
repository.mail.fl_str_mv alira@sedici.unlp.edu.ar
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score 13.070432

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