In the paper is described a theoretical study based on DFT methods using functionals implemented in Gaussian03, to obtain geometry optimizations, harmonic frequencies, IR intensities and Raman scattering activities of the triad [Ni(tdas)2]z [z = 0 (0); z = 1- (1); z = 2- (2)] and of [Au(tdas)2]- (3) with the aim of elucidating the nature of the bonding in these complexes and checking whether C–C stretching vibrations are suitable spectroscopic markers to assign the ‘innocent–non-innocent’ character of the ligand. Geometry optimization at the density functional theory level was performed, and geometrical parameters were obtained in good agreement with the experimental structural data for the Ni complexes.
Peculiar electronic and vibrational properties of metal–dithiolenes (Ni, Au) based on 1,2,5-thiadiazole-3,4-dithiolato
MERCURI, MARIA LAURA;PILIA, LUCA;SERPE, ANGELA;DEPLANO, PAOLA
2009-01-01
Abstract
In the paper is described a theoretical study based on DFT methods using functionals implemented in Gaussian03, to obtain geometry optimizations, harmonic frequencies, IR intensities and Raman scattering activities of the triad [Ni(tdas)2]z [z = 0 (0); z = 1- (1); z = 2- (2)] and of [Au(tdas)2]- (3) with the aim of elucidating the nature of the bonding in these complexes and checking whether C–C stretching vibrations are suitable spectroscopic markers to assign the ‘innocent–non-innocent’ character of the ligand. Geometry optimization at the density functional theory level was performed, and geometrical parameters were obtained in good agreement with the experimental structural data for the Ni complexes.
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