Molecular structures, tautomerism, and carbon nucleophilicity of free-base inverted porphyrins and carbaporphyrins: a density functional theoretical study

Article Abstract:

A study was conducted to analyze the molecular structures of porphyrin variances using geometry optimizations and the relative energies of different tautomers. Some of the structures examined include inverted porphyrin, true carbaporphyrin, oxacarba and thiacarbaporphyrins. Computations were carried out using the nonlocal density functional theory. Results indicated that the energies correlated with hydrogen-bonding interactions and the presence or absence of (4n+2) pi-electron substructures.

Molecular dynamics

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Revisiting the putative ferryl tilting mode of oxidized cytochrome c oxidase with density functional vibrational analyses of model complexes

Article Abstract:

A study was conducted to examine Fe(IV)=O model complexes using energy second derivatives determined with nonlocal density functional theory using full vibrational analyses. Theoretical methods were utilized in the study. These methods supported full geometry optimizations, spin-unrestricted computations and analytical frequencies. Results suggested that the 356 cm(super -1) band of CcO is a ferryl tilting mode.

Analysis, Vibration, Vibration (Physics), Cytochrome oxidase

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Theoretical studies of low-spin six-coordinate iron(III) porphyrins relevant to cytochromes b: variable electronic configurations, ligand noninnocence, and macrocycle ruffling

Article Abstract:

A study was conducted to analyze low-spin six-coordinate iron(III) porphyrins critical to cytochromes b. Density functional computations were utilized to monitor and examine variable electron distributions. Experimental results indicated significant differences in the electron distributions of low-spin ferrihemes. Findings also suggested that an orbital overlap may influence porphyrin ruffling.

Iron compounds, Cytochromes

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