Resonance Raman spectra of octaethylporphyrinatonickel(II) and meso-deuterated and nitrogen-15 substituted derivatives. II. A normal coordinate analysis.

  • Abe M
  • Kitagawa T
  • Kyogoku Y
  • 14

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Abstract

Normal coordinate calcns. were carried out for all the in-plane modes of octaethylporphyrinato-Ni(II) and its meso-deuterated and 15N-substituted derivs. With 37 consts. of a modified Urey-Bradley force field and a structural model with D4h symmetry, 59 resonance Raman lines (A1g + B1g + A2g + B2g) and 38 IR bands (Eu) of these 3 mols. were assigned. The vibrational modes of the Raman active species are represented in terms of the Cartesian at. displacement vectors. Based on the present results, some important resonance Raman lines of hemoproteins were interpreted. The so-called "oxidn. state maker" (Band IV) is due to an in-phase breathing-like mode of 4 pyrrole rings although it is somewhat deformed by the large contribution by the large contribution of the Cα-N sym. stretching term. The spin state sensitive Raman lines, namely, Band I and III, are assocd. mainly with methine bridge (Cα-Cm) stretching modes. Two prominent anomalously-polarized Raman lines of hemoproteins around 1580 and 1300 cm-1 are primarily due to the Cα-Cm stretching and Cm-H bending modes, resp. [on SciFinder(R)]

Author-supplied keywords

  • Raman nickel octaethylporphyrin
  • octaethylporphyrin nickel force const
  • porphyrin octaethyl nickel force const

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Authors

  • M Abe

  • T Kitagawa

  • Y Kyogoku

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