Artículos de revistas
Electronic structure determination using an assembly of conventional and synchrotron techniques: The case of a xanthate complex
Fecha
2017-06Registro en:
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; Pergamon-Elsevier Science Ltd; Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy; 180; 6-2017; 183-192
1386-1425
CONICET Digital
CONICET
Autor
Juncal, Luciana Celeste
Avila, José
Asensio, Maria Carmen
Della Védova, Carlos Omar
Romano, Rosana Mariel
Resumen
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.