Electronic coupling between heme electron-transfer centers and its decay with distance depends strongly on relative orientation

Article Abstract:

A method for calculating the electron-transfer matrix element [V.sub.RP] using density functional theory Kohn-Sham orbitals is presented and applied to heme dimers of varying orientation. The electronic coupling decay with increased iron separation according to [V.sub.RP] = [V.sup.0][.sub.RP] exp(-[beta]rl2) with a distance dependence parameter [beta] approximately equal to 2 [A.sup. -1] for heme with parallel porphyrins and either 1.1 or 4.0 [A.sup. -1] when the porphyrin planes are perpendicular.

Usage, Electron transport, Density functionals, Density functional theory, Electron configuration

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Metal bacteriochlorins which act as dual singlet oxygen and superoxide generators

Article Abstract:

A series of stable free-base, [Zn.sup.II] and [Pd.sup.II] bacteriochlorins containing a fused six- or five-member diketo- or imide ring are synthesized and their electrochemical, photophysical and photochemical properties are examined. The results have shown that the same zinc bacteriochlorin can function as a sensitizer with a dual role, in which it produces both singlet oxygen and superoxide anions in an aprotic solvent.

Fluorescence, Nuclear magnetic resonance spectroscopy

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Characterization of temperature-dependent iron-imidazole vibrational modes in far infrared

Article Abstract:

The infrared absorbance spectral study of the low-frequency vibrational modes of the porphyrin-iron-imidazole bonding is described. The results provide insight into temperature-dependent behavior of the iron ligand vibrations and the hydrogen-bonding spectral region upon cooling.

Imidazole, Spectra, Infrared spectroscopy

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