Abstract
Blue Ru(o-cat)(PPh3)3 (5; o-cat = ortho-catecholate), obtained in 94% yield by reaction of RuCl2(PPh3)3 (4) with dithallium catecholate, was characterized by NMR, MALDI-MS, IR, and single crystal X-ray analysis, and by a combined electronic spectroscopy and time-dependent density functional theory (TD-DFT) study. The frontier orbitals in 5 participate in a low-energy charge transfer excitation involving donation from the Ru-catecholate π bond (largely localized on catecholate) to a low-lying σ* orbital on Ru-PPh3(apical). The energy of this transition increases on binding a pyridine ligand in the sixth site.Key words: ruthenium aryloxide, catecholate, phosphine, electronic spectroscopy, time-dependent DFT.
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