Gancheff JS1, Denis PA.
J Phys Chem A. 2011 Jan 20;115(2):211-8. doi: 10.1021/jp110100w. Epub 2010 Dec 15.The UV-vis spectra of the hexanuclear chalcohalide rhenium(III) clusters of formula [Re(6)S(8)X(6)](4-) (X(-) = Cl(-), Br(-), I(-)) were investigated at the time-dependent density functional theory (TD-DFT) level employing B3LYP, PBE1PBE, and the double-hybrid B2PLYP functional in combination with the LANL2DZ basis set. We were able to reproduce the red shift experimentally observed when the halide changes from chloride to iodide. Read More