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


  • 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.

published proceedings

  • J Am Chem Soc

author list (cited authors)

  • Watson, L. A., Ozerov, O. V., Pink, M., & Caulton, K. G.

citation count

  • 89

complete list of authors

  • Watson, Lori A||Ozerov, Oleg V||Pink, Maren||Caulton, Kenneth G

publication date

  • July 2003