The H NMR spectra of Fe(OEP)(HNO), which was formed from Fe(OEP)(NO) in the presence of 3,5-dichlorophenol, were studied as a function of temperature. The chemical shift of the HNO proton showed a unique behavior which could be explained based on the equilibrium between the protonated complex, Fe(OEP)(HNO), and the hydrogen-bonded complex, Fe(OEP)(NO)···HOPh. This equilibrium was consistent with UV/visible spectroscopy and the voltammetric data. UV/visible stopped-flow experiments showed that the hydrogen-bonded complex, which was formed when weak acids such as phenol were added, and the Fe(OEP)(HNO) complex were quite similar. In addition to the HNO proton resonance, the resonances were consistent with the proposed equilibrium. Density functional theory calculations of various Fe(OEP)(NO)/Fe(OEP)(HNO) species were calculated, and the results were consistent with experimental data.
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