TD-DFT studies on hematoporphyrin and its dimers

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

doi:10.2320/jinstmet.73.555

TD-DFT studies on hematoporphyrin and its dimers

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

Tohoku University

Research output: Contribution to journal › Article › peer-review

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 6-31 G(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 (Δ G = -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.

Original language	English
Pages (from-to)	555-558
Number of pages	4
Journal	Nippon Kinzoku Gakkaishi/Journal of the Japan Institute of Metals
Volume	73
Issue number	8
DOIs	https://doi.org/10.2320/jinstmet.73.555
Publication status	Published - 2009 Aug

Keywords

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

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10.2320/jinstmet.73.555

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title = "TD-DFT studies on hematoporphyrin and its dimers",

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 6-31 G(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 (Δ G = -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.",

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AU - Suvitha, A.

AU - Belosludov, R. V.

AU - Mizuseki, H.

AU - Kawazoe, Y.

AU - Takeda, M.

AU - Kohno, M.

AU - Ohuchi, N.

PY - 2009/8

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N2 - 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 6-31 G(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 (Δ G = -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.

AB - 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 6-31 G(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 (Δ G = -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.

KW - Hematoporphyrin

KW - Photodynamic therapy

KW - Spectroscopy

KW - Time-dependent density functional theory (TDDFT)

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TD-DFT studies on hematoporphyrin and its dimers

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Keywords

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