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• W1991335702 abstract "The electronic structures and spectroscopic properties of four bisanthracene bis(dicarboxylic imide)s (M1–M4) have been investigated theoretically by using density functional theory (DFT) and its time-dependent extension (TDDFT) in view of their potential use as photosensitizers in photodynamic therapy (PDT). The optimized geometries, electronic absorption transitions, singlet–triplet energy gaps, spin–orbit matrix elements, ionization potentials, and electron affinities have been determined in gas phase and in solvent. Both type I and II PDT mechanisms have been considered. In addition, the variation of a series of relevant properties upon heavy atom substitution (Br and I) have been determined and discussed. Results show that only M4 is able to support the type I reaction, and one of its brominated and iodinated derivatives can produce cytotoxic singlet oxygen (type II reaction)." @default.
• W1991335702 created "2016-06-24" @default.
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• W1991335702 date "2013-08-14" @default.
• W1991335702 modified "2023-10-03" @default.
• W1991335702 title "Bisanthracene Bis(dicarboxylic imide)s as Potential Photosensitizers in Photodynamic Therapy: A Theoretical Investigation" @default.
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• W1991335702 doi "https://doi.org/10.1021/ci4003365" @default.
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