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 p bond (largely localized on catecholate) to a low-lying sz.ast; orbital on Ru-PPh 3(apical). The energy of this transition increases on binding a pyridine ligand in the sixth site. © 2008 NRC Canada.
Original language | English |
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Pages (from-to) | 361-367 |
Number of pages | 7 |
Journal | Canadian Journal of Chemistry |
Volume | 87 |
Issue number | 1 SPEC. ISS. |
DOIs | |
Publication status | Published - Jan 2009 |
Keywords
- Catecholate
- Electronic spectroscopy
- Phosphine
- Ruthenium aryloxide
- Time-dependent DFT