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

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.

authors

• Ozerov, Oleg

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

publisher

• American Chemical Society (ACS)  Publisher

published in

• Journal of the American Chemical Society  Journal

keywords

• 0306 Physical Chemistry (incl. Structural)

PubMed Central ID

• 12848535

Digital Object Identifier (DOI)

• 10.1021/ja035166p

start page

• 8426

end page

• 8427

volume

• 125

issue

• 28

URL

• http://dx.doi.org/10.1021/ja035166p