title: [Quantitative analysis of absorption spectra and spectra of magneto-optical rotatory dispersion of hemoproteins with reference to zero-field splitting. I. Analysis of the divalentcation of deuteroporphyrin in the Q-band region].
abstract: I. Analysis of the dication of deuteroporphyrin in the Q-band region. Methods for quantitative analysis of absorption spectra and magneto-optical rotatory dispersion with regard to zero-field splitting of a nearly degenerated term for the latter are described. The methods are based on adaptation of band-form functions to the spectrum using the principle of least squares. Calculation of the zero-field splitting utilizes the formalism evolved by Stephens for strictly degenerated terms (A-terms in the magneto-optical spectrum) which has been further developed to a band-form function depending on zero-field splitting. The curve-form function of the modified A-term contains 4 parameters (zero-field splitting, rotational strength, band width, and the maximum of the band) which have been determined by a computer program. The oscillator and the dipole strength of absorption bands to be calculated simultaneously with the program allows the determination of the magnetic orbital moments of the terms. Exemplified by the dication of deuteroporphyrindimethylester, the significance of zero-field splitting for the recognition of the exact molecule symmetry is demonstrated, and a model of the molecular structure is proposed.
mesh_terms: D002413:Cations, Divalent; D003905:Deuteroporphyrins / Q000032:analysis*; D006418:Heme / Q000032:analysis*; D006801:Humans; D008280:Magnetics; D009905:Optical Rotatory Dispersion / Q000379:methods*; D011166:Porphyrins / Q000032:analysis*; D013057:Spectrum Analysis / Q000379:methods
chemical_list: D002413:Cations, Divalent; D003905:Deuteroporphyrins; D011166:Porphyrins; D006418:Heme
vernacular_title: Quantitative Analyse von Absorptionsspektren und Spektren der magneto-optischen Rotationsdispersion von Hämoproteiden unter Berücksichtigung der Nullfeldaufspaltung. I. Analyse des Dikations vom Deuteroporphyrin in der Q-Bandenregion