TD-DFT studies on Hematoporphyrin and its dimers

A. Suvitha, R. V. Belosludov, H. Mizuseki, Y. Kawazoe, M. Takeda, M. Kohno, N. Ohuchi

Research output: Contribution to journalArticlepeer-review

6 Citations (Scopus)

Abstract

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 (AG = - 13.9 kcal/mol) suggests that the interconversation of ester to ether would be thermodynamically favorable. The time-dependent density functional theory TDDET studies show that O-band absorption maxima undergo a less intense transition and low oscillator strength, indicating that dimers have activity when treated under higher dosage.

Original languageEnglish
Pages (from-to)2416-2419
Number of pages4
JournalMaterials Transactions
Volume49
Issue number11
DOIs
Publication statusPublished - 2008 Nov

Keywords

  • Hematoporphyrin
  • Photodynamic therapy
  • Spectroscopy
  • Time-dependent density functional theory (TDDFT)

ASJC Scopus subject areas

  • Materials Science(all)
  • Condensed Matter Physics
  • Mechanics of Materials
  • Mechanical Engineering

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