ic034079v_si_001.pdf (39.98 kB)
Spectroscopic and Density Functional Studies of the Dinitrosyl Metalloporphyrin Complexes Fe(P)(NO)2 and Ru(P)(NO)2
journal contribution
posted on 2003-06-27, 00:00 authored by James C. Patterson, Ivan M. Lorković, Peter C. FordExperimental 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 (D4h or C2h) structure, DFT geometry optimizations and frequency
calculations of model complexes indicate that the trans-syn (C2v) 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.