Density functional theory study of the photosensitization mechanisms of indigo

• Authors: Hong-Fang Ji , Liang Shen
• Languages of publication: EN

Abstracts

EN

The triplet excited state properties and photosensitization mechanisms of indigo were investigated based on density functional theory calculations. The solvent effects on the photosensitization mechanisms of indigo have also been considered. The thermodynamic feasibility of the possible 1O2 and O2·−-photogeneration pathways by triplet excited state indigo in different solvents was explored, in order to gain some deeper insights into the photosensitization characters of the dye. [...]

Keywords

EN

Indigo; Triplet excited state; Photosensitization mechanisms; Singlet oxygen; Density functional theory

• Publisher: De Gruyter Open
• Journal: Open Chemistry
• Year: 2009
• Volume: 7
• Issue: 3
• Pages: 505-507

Dates

published

1 - 9 - 2009

online

21 - 6 - 2009

Contributors

author

Hong-Fang Ji

• Shandong Provincial Research Center for Bioinformatic Engineering and Technique, Center for Advanced Study, Shandong University of Technology, Zibo, 255049, P. R. China

author

Liang Shen

• Shandong Provincial Research Center for Bioinformatic Engineering and Technique, Center for Advanced Study, Shandong University of Technology, Zibo, 255049, P. R. China

References

• [1] P.E. McGovern, R.H. Michel, Acc. Chem. Res. 23, 152 (1990) http://dx.doi.org/10.1021/ar00173a006[Crossref]
• [2] N. Gandra, A.T. Frank, O. Le Gendre, N. Sawwan, D. Aebisher, J.F. Liebman, K.N. Houk, A. Greer, R. Gao, Tetrahedron 62, 10771 (2006) http://dx.doi.org/10.1016/j.tet.2006.08.095[Crossref]
• [3] L. Shen, H.F. Ji, H.Y. Zhang, Bioorg. Med. Chem. Lett. 16, 1414 (2006) http://dx.doi.org/10.1016/j.bmcl.2005.11.056[Crossref]
• [4] L. Shen, H.F. Ji, Dyes Pigments 76, 646 (2008) http://dx.doi.org/10.1016/j.dyepig.2007.01.002[Crossref]
• [5] J. Llano, J. Raber, L.A. Eriksson, J. Photochem. Photobiol. A: Chem. 154, 235 (2003) http://dx.doi.org/10.1016/S1010-6030(02)00351-9[Crossref]
• [6] L. Shen, H.F. Ji, H.Y. Zhang, Chem. Phys. Lett. 409, 300 (2005) http://dx.doi.org/10.1016/j.cplett.2005.05.023[Crossref]
• [7] M. J. Frisch, et al., Gaussian 03, (Gaussian Inc., Pittsburgh PA, 2003)
• [8] R.E. Stratmann, G.E. Scuseria, M.J. Frisch, J. Chem. Phys. 109, 8218 (1998) http://dx.doi.org/10.1063/1.477483[Crossref]
• [9] R. Bauernschmitt, R. Ahlrichs, Chem. Phys. Lett. 256, 454 (1996) http://dx.doi.org/10.1016/0009-2614(96)00440-X[Crossref]
• [10] M.E. Casida, C. Jamorski, K.C. Casida, D.R. Salahub, J. Chem. Phys. 108, 4439 (1998) http://dx.doi.org/10.1063/1.475855[Crossref]
• [11] S. Miertus, E. Scrocco, J. Tomasi, Chem. Phys. 55, 117 (1981) http://dx.doi.org/10.1016/0301-0104(81)85090-2[Crossref]
• [12] S. Miertus, J. Tomasi, Chem. Phys. 65, 239 (1982) http://dx.doi.org/10.1016/0301-0104(82)85072-6[Crossref]
• [13] M. Cossi, V. Barone, J. Cammi, Chem. Phys. Lett. 255, 327 (1996) http://dx.doi.org/10.1016/0009-2614(96)00349-1[Crossref]
• [14] J. Seixas de Melo, H.D. Burrows, C. Serpa, L.G. Arnaut, Angew. Chem. Int. Ed. Engl. 46, 2094 (2007) http://dx.doi.org/10.1002/anie.200604679[Crossref]
• [15] K.P. Huber, G. Herzberg, Molecular Spectra and Molecular Structure. Part IV. Constants of Diatomic Molecules (Nostrand and Reinhold (Van), New York, 1979)
• [16] A.J. Kettle, B.M. Clark, C.C. Winterbourn, J. Biol. Chem. 279, 18521 (2004) http://dx.doi.org/10.1074/jbc.M400334200[Crossref]

Identifiers

DOI

10.2478/s11532-009-0044-9