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ABSTRACT:The platinum-platinum attraction and the spectroscopic properties of [Pt 3 (-CO) 3 (CO) 3 ] n Ϫ2 (n ϭ 3-5) were studied at the PBE level. Theoretical calculations are in agreement with experimental geometries. The absorption spectra of these platinum complexes were calculated by the single excitation time-dependent (TD) density functional method. All complexes showed MLCT transitions interrelated with the intertriangular complexes. The values obtained at the PBE level are in agreement with the experimental color range.

Reactivity prediction in the series of MPR(3)(+) fragments ( M = Au, Ag, Cu; R = -H, -Me, -Ph) has been achieved at the ab initio (HF and MP2) and density functional theory (B3LYP and PBE) levels. We have used global and local descriptors based on conceptual DFT such as hardness, Fukui function and electrophilicity index. For all methods and fragments, we have found an equal trend in reactivity using both the global and local electrophilicity index: QR-AuPR(3)(+) > CuPR(3)(+) ≈ AgPR(3)(+) > NR-AuPR(3)(+). It is also found that the electrophilicity power decreases as the volume of R increases.