TD-DFT Studies on Hematoporphyrin and Its Dimers

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A theoretical study has been performed on a hematoporphyrin and its dimers which are components of Photofrin, a photosensitizer. Full geometry optimizations have been carried out using the PBEPBE functional and 6-31G(d) basis set. This combination gives better agreement with X-ray crystal data of porphyrin. Among the dimers studied, the C–C linked structure is found to have the highest stability. The predicted change of free energy (ΔG=−13.9 kcal/mol) suggests that the interconversation of ester to ether would be thermodynamically favorable. The time-dependent density functional theory (TDDFT) studies show that Q-band absorption maxima undergo a less intense transition and low oscillator strength, indicating that dimers have activity when treated under higher dosage.

収録刊行物

  • MATERIALS TRANSACTIONS

    MATERIALS TRANSACTIONS 49 (11), 2416-2419, 2008

    公益社団法人 日本金属学会

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