Journal
CHEMICAL COMMUNICATIONS
Volume 48, Issue 15, Pages 2134-2136Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c2cc15775f
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- MICINN (Spain) for FPU
- a Juan de la Cierva
- Deutsche Forschungsgemeinschaft
- COST Action [CM0702]
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The deactivation mechanism of the cytotoxic 6-thioguanine, the 6-sulfur-substituted analogue of the canonical DNA base, is unveiled by ab initio calculations. Oxygen-by-sulfur substitution leads to efficient population of triplet states-the first step for generating singlet oxygen-which is responsible for its cytotoxicity.
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