Peculiar electronic and vibrational properties of metal-dithiolenes (Ni, Au) based on 1,2,5-thiadiazole-3,4-dithiolato

Dalton Transactions : an International Journal of Inorganic Chemistry
Giuseppe BrunoPaola Deplano

Abstract

In this paper, we present 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 (); z = 1- (); z = 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. Following the geometrical changes upon reduction, the Ni-S, N-S and C-S distances undergo a small increase, while the C-C length does not change significantly. Thus, unlike what is generally found for non-benzenoid dithiolenes, no shift of the nu(C-C) vibration is expected on reduction as observed for 1 and 2. The vibrational spectra are very accurately reproduced by the calculations. The less satisfactory agreement obtained for the gold complex is probably due to the deviation of the structurally characterized sample from the D2h...Continue Reading

References

Sep 17, 2004·Journal of the American Chemical Society·Robert K SzilagyiEdward I Solomon
Apr 14, 2005·Journal of the American Chemical Society·Kallol RayKarl Wieghardt

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Citations

Aug 27, 2014·Dalton Transactions : an International Journal of Inorganic Chemistry·Franziska FreiAndrea Cannizzo
Jul 19, 2013·Dalton Transactions : an International Journal of Inorganic Chemistry·Davide EspaPaola Deplano

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