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. 2003 Jul 16;125(28):8426-7.
doi: 10.1021/ja035166p.

Four-coordinate, planar RuII. A triplet state as a response to a 14-valence electron configuration

Lori A Watson  1 , Oleg V Ozerov, Maren Pink, Kenneth G Caulton
Affiliations

Four-coordinate, planar RuII. A triplet state as a response to a 14-valence electron configuration

Lori A Watson et al. J Am Chem Soc. .

Abstract

The ligand (tBu2PCH2SiMe2)2N1- (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 pi 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.

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