INVESTIGADORES
SLEP leonardo Daniel
artículos
Título:
EPR Characteristics Of The [(Nc)5m(No)]3- IONS (M = Fe,Ru,Os). Experimental And Dft Study Establishing NO As A Ligand
Autor/es:
WANNER, M.; SCHEIRING, T.; KAIM, W.; SLEP, L. D.; BARALDO, L. M.; OLABE, J. A.; ZALIS, S.; BAERENDS, E. J.
Revista:
INORGANIC CHEMISTRY
Editorial:
American Chemical Society
Referencias:
Año: 2001 vol. 40 p. 5704 - 5707
ISSN:
0020-1669
Resumen:
The g factor components of [(NC)(5)M(No)](3-) were calculated by relativistic density functional calculations, including spin-orbit coupling. The calculated values are in good agreement with previous (M = Fe) and new experimental results (M = Ru, Os). Spin-orbit coupling effects are particularly strong for the osmium. system. Whereas M-II-NO. is the most appropriate formulation describing the spin distribution, there is substantial contribution (ca. 25%) from the metal to the singly occupied MO in each case.
