Porphyrin distortion from resonance Raman intensities of out-of-plane modes: Computation and modeling of N-methylmesoporphyrin, a ferrochelatase transition state analog.

@article{Jarzecki2005PorphyrinDF,
  title={Porphyrin distortion from resonance Raman intensities of out-of-plane modes: Computation and modeling of N-methylmesoporphyrin, a ferrochelatase transition state analog.},
  author={Andrzej A. Jarzecki and Thomas G. Spiro},
  journal={The journal of physical chemistry. A},
  year={2005},
  volume={109 3},
  pages={421-30}
}
Resonance Raman spectra of porphyrins are computed with DFT/CIS methodology to monitor out-of-plane distortions. A framework is established for assessing protein-induced distortion of porphyrin bound to a ferrochealatase antibody. Tests on undistorted porphyrins give good agreement with the experimental intensity pattern of in-plane modes for free-base porphine (FBP) and mesorporphyrin IX free base (MP). The computed spectrum of N-methylmesoporphyrin (NMP), in which the methyl-substituted… CONTINUE READING

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