TD-DFT Studies on Hematoporphyrin and Its Dimers
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- Suvitha A.
- Institute for Materials Research, Tohoku University
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- Belosludov R. V.
- Institute for Materials Research, Tohoku University
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- Mizuseki H.
- Institute for Materials Research, Tohoku University
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- Kawazoe Y.
- Institute for Materials Research, Tohoku University
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- Takeda M.
- NICHe, Tohoku University
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- Kohno M.
- NICHe, Tohoku University
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- Ohuchi N.
- Department of Surgical Oncology, Tohoku University School of Medicine
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Description
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.
Journal
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- MATERIALS TRANSACTIONS
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MATERIALS TRANSACTIONS 49 (11), 2416-2419, 2008
The Japan Institute of Metals and Materials
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Details 詳細情報について
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- CRID
- 1390282679225949440
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- NII Article ID
- 10024402523
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- NII Book ID
- AA1151294X
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- ISSN
- 13475320
- 13459678
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- NDL BIB ID
- 9695313
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- Text Lang
- en
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- Data Source
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- JaLC
- NDL
- Crossref
- CiNii Articles
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- Abstract License Flag
- Disallowed