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Theoretica chimica acta

, Volume 61, Issue 3, pp 227–241 | Cite as

Porphyrins 42. Ground and excited state calculations on the isomers of free base porphine and sirohydrochlorin

  • Diane C. Rawlings
  • Ernest R. Davidson
  • Martin Gouterman
Original Investigations

Abstract

Symmetry instabilities were encountered during MINDO/3 geometry optimizations of the sirohydrochlorin and porphine isomers leading to bond alternating optimal structures. Transition energies and oscillator strengths were calculated with INDO/S/CI. Our calculations predict the ground state cis and trans isomers of sirohydrochlorin to be close in energy and confirm the experimental assignment of the absorptions bands, with the cis tautomer having a red shifted spectrum.

Key words

Sirohydrochlorin Isobacteriochlorin Porphine Porphyrins MINDO/3 INDO/S/CI 

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Copyright information

© Springer-Verlag 1982

Authors and Affiliations

  • Diane C. Rawlings
    • 1
  • Ernest R. Davidson
    • 1
  • Martin Gouterman
    • 1
  1. 1.Department of ChemistryUniversity of WashingtonWAUSA

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