TD-DFT Studies on Hematoporphyrin and Its Dimers

Autor:	R. V. Belosludov, A. Suvitha
Rok vydání:	2009
Předmět:	Hematoporphyrin Chemistry Oscillator strength Metals and Alloys Ether Time-dependent density functional theory Condensed Matter Physics Porphyrin chemistry.chemical_compound Mechanics of Materials Computational chemistry Materials Chemistry Photosensitizer Density functional theory Basis set
Zdroj:	Journal of the Japan Institute of Metals. 73:555-558
ISSN:	1880-6880 0021-4876
DOI:	10.2320/jinstmet.73.555
Popis:	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 (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.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::b2740a82e13b4a90b96242891f98b378 https://doi.org/10.2320/jinstmet.73.555 Zobrazit plný text záznamu