Resonance Raman Spectroscopy and Density Functional Theory Calculations on Ferrous Porphyrin Dioxygen Adducts with Different Axial Ligands: Correlation of Ground State Wave Function and Geometric Parameters with Experimental Vibrational Frequencies.
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DOI: 10.1021/acs.inorgchem.9b00656
Abstract: A dioxygen adduct of ferrous porphyrin is an important chemical species in nature as it is a common intermediate in all oxygen transfer, storage, reducing, and activating heme enzymes. The ground state (GS) wave function… read more here.
Keywords: ferrous porphyrin; wave function; spectroscopy; theory ... See more keywords