NMR spectra of carotenoporphyrins. Computer‐assisted conformational analysis

Claude Chachaty, Devens Gust, Thomas A. Moore, Gregory A. Nemeth, Paul A. Liddell, Ana L. Moore

Research output: Contribution to journalArticlepeer-review

27 Scopus citations


A computer‐assisted method of conformational analysis for porphyrin molecules bearing flexible side‐chains has been developed. The method utilizes the ring current‐induced chemical shift changes of the side‐chain protons which arise from the porphyrin macrocycle and any attached aryl rings. The treatment has been applied to a series of carotenoporphyrin molecules, which are important as models for a variety of photophysical processes in biological systems. Chemical shift data of sufficient accuracy for the conformational analysis were obtained from 500 MHz NMR experiments. The conformations of the carotenoporphyrins varied from extended ones with the carotenoid well away from the porphyrin ring to tightly folded species, depending on molecular constitution. The analytical method can be extended to other porphyrin‐based systems.

Original languageEnglish (US)
Pages (from-to)39-46
Number of pages8
JournalOrganic Magnetic Resonance
Issue number1
StatePublished - Jan 1984
Externally publishedYes

ASJC Scopus subject areas

  • General Chemistry
  • General Materials Science


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