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

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 theore...

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Autores principales: Juncal, Luciana Celeste, Avila, José, Asensio, Maria Carmen, Della Védova, Carlos Omar, Romano, Rosana Mariel
Formato: Articulo
Lenguaje:Inglés
Publicado: 2017
Materias:
Ciencias Exactas
Química
X-ray absorption spectroscopy
Resonance Raman spectroscopy
Photoelectron spectroscopy
UV–visible spectroscopy
Acceso en línea:http://sedici.unlp.edu.ar/handle/10915/104913
Aporte de:
SEDICI (UNLP) de Universidad Nacional de La Plata
id I19-R120-10915-104913
record_format dspace
institution Universidad Nacional de La Plata
institution_str I-19
repository_str R-120
collection SEDICI (UNLP)
language Inglés
topic Ciencias Exactas
Química
X-ray absorption spectroscopy
Resonance Raman spectroscopy
Photoelectron spectroscopy
UV–visible spectroscopy
spellingShingle Ciencias Exactas
Química
X-ray absorption spectroscopy
Resonance Raman spectroscopy
Photoelectron spectroscopy
UV–visible spectroscopy
Juncal, Luciana Celeste
Avila, José
Asensio, Maria Carmen
Della Védova, Carlos Omar
Romano, Rosana Mariel
Electronic structure determination using an assembly of conventional and synchrotron techniques : The case of a xanthate complex
topic_facet Ciencias Exactas
Química
X-ray absorption spectroscopy
Resonance Raman spectroscopy
Photoelectron spectroscopy
UV–visible spectroscopy
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.
format Articulo
Articulo
author Juncal, Luciana Celeste
Avila, José
Asensio, Maria Carmen
Della Védova, Carlos Omar
Romano, Rosana Mariel
author_facet Juncal, Luciana Celeste
Avila, José
Asensio, Maria Carmen
Della Védova, Carlos Omar
Romano, Rosana Mariel
author_sort Juncal, Luciana Celeste
title Electronic structure determination using an assembly of conventional and synchrotron techniques : The case of a xanthate complex
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
publishDate 2017
url http://sedici.unlp.edu.ar/handle/10915/104913
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