title: Spectroscopic and density functional studies of the dinitrosyl metalloporphyrin complexes Fe(P)(NO)2 and Ru(P)(NO)2.
abstract: Experimental evidence including infrared spectra for the formation of the dinitrosyl metalloporphyrin complexes M(P)(NO)(2) (M = Ru or Fe, P = tetraphenylporphyrin (TPP), octaethylporphyrin (OEP), or tetra-m-tolylporphryin (TmTP)) is described. Although observation of a single NO stretching band in the IR spectrum of each M(P)(NO)(2) complex first suggested a centrosymmetric (D(4)(h)() or C(2)(h)()) structure, DFT geometry optimizations and frequency calculations of model complexes indicate that the trans-syn (C(2)(v)()) conformation should be more stable. The frequency calculations resolve the apparent ambiguity in the IR spectra in terms of the relative oscillator strengths of the predicted IR bands.
authors.affiliation: Department of Chemistry and Biochemistry, University of California, Santa Barbara, California 93106-9510, USA.
authors.forename: James C
authors.initials: JC
authors.lastname: Patterson
authors.forename: Ivan M
authors.initials: IM
authors.lastname: Lorković
authors.forename: Peter C
authors.initials: PC
authors.lastname: Ford