CENTRO DE QUIMICA INORGANICA "DR. PEDRO J. AYMONINO"
Unidad Ejecutora - UE
Electronic structure determination using an assembly of conventional and synchrotron techniques: the case of a xanthate complex
ASENSIO, MARIA CARMEN; JUNCAL, LUCIANA C.; DELLA VÉDOVA, CARLOS O.; AVILA, JOSÉ; ROMANO, ROSANA M.
SPECTROCHIMICA ACTA. PART A, MOLECULAR AND BIOMOLECULAR SPECTROSCOPY.
PERGAMON-ELSEVIER SCIENCE LTD
Lugar: Amsterdam; Año: 2017 vol. 180 p. 183 - 183
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 selectedvibrational 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 orbitaldiagram was constructed using the information extracted from the different techniques.