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• W2061424382 abstract "Abstract Proton tautomerism of 1,8-dihydroxy-3-methyl-anthraquinone and its analogues were studied using HF and CIS methods with 6-31g(d,p) basis set for the ground and singlet excited states. The calculations indicate that the compound exists two strong intramolecular hydrogen bonds (IHB), and shows similar characters in its proton transfer processes considering the geometries and Mulliken charge population. Calculation results further show that intramolecular proton transfer (IPT) is not favored in view of the energy trend for chryosphanol, which has two hydrogens of hydroxyl groups bond with a common oxygen of carbonyl group and exists two IHBs in the peri region. However, it exhibits normal intramolecular proton transfer for the derivatives of chryosphanol, which have only one pair of adjacent hydroxyl group and carbonyl group existing in the peri region. Hereby, it can be conjectured from a theoretical point of view that IPT is absent in the similar structure such as hypericin’s peri region. Calculation results on the photophysical process show that the isomerization process is competitive with the intersystem crossing process, which facilitates the increase of triplet state quantum efficiency and photosensitive activity." @default.
• W2061424382 created "2016-06-24" @default.
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• W2061424382 creator A5078081844 @default.
• W2061424382 date "2007-10-01" @default.
• W2061424382 modified "2023-10-18" @default.
• W2061424382 title "Theoretical study on proton tautomerism of chryosphanol and its analogues in the ground and excited states" @default.
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• W2061424382 doi "https://doi.org/10.1016/j.theochem.2007.06.006" @default.
• W2061424382 hasPublicationYear "2007" @default.
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