J Chem Inf Model - Bisanthracene bis(dicarboxylic imide)s as potential photosensitizers in photodynamic therapy: a theoretical investigation.

Tópicos

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Resumo

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).

Resumo Limpo

electron structur spectroscop properti four bisanthracen bisdicarboxyl imid mm investig theoret use densiti function theori dft timedepend extens tddft view potenti use photosensit photodynam therapi pdt optim geometri electron absorpt transit singlettriplet energi gap spinorbit matrix element ioniz potenti electron affin determin gas phase solvent type ii pdt mechan consid addit variat seri relev properti upon heavi atom substitut br determin discuss result show m abl support type reaction one bromin iodin deriv can produc cytotox singlet oxygen type ii reaction

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