Four-Coordinate, Planar Ru(II). A Triplet State as a Response to a 14-Valence Electron Configuration
- 20 June 2003
- journal article
- Published by American Chemical Society (ACS) in Journal of the American Chemical Society
- Vol. 125 (28) , 8426-8427
- https://doi.org/10.1021/ja035166p
Abstract
The ligand (tBu2PCH2SiMe2)2N 1- (PNP) in [PNP]RuCl leads to an intermediate spin ground state, S = 1, which has been characterized by NMR and X-ray diffraction as having a planar structure. This spin state is attributed in part to N → Ru π donation. DFT calculations confirm that the singlet state lies higher in energy and is nonplanar. The molecule is converted to a diamagnetic product by addition of 2 mol of PhCN. The half-filled orbitals of the S = 1 state are suggested to be the reason agostic interactions do not compensate for the 14-valence electron count.Keywords
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