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• W2034934539 abstract "Density functional theory (DFT) was employed at the B3LYP/6-31+G* level to study complexes of 1O2 and 3O2 with the dye molecules proflavine, methylene blue, and acridine orange, which are useful in photodynamic therapy. It was found that the most stable complex between 1O2 and proflavine are formed when 1O2 is located above the central ring, while the most stable complex between 1O2 and methylene blue is formed when 1O2 is located above the molecular plane, but not above any of the rings, near the sulfur atom. 1O2 can make a stable complex with acridine orange, as it is located above the outer ring of the dye. The binding energies of the complexes of 1O2 with all three dyes are enhanced considerably in going from gas phase to aqueous media. The complexes of 3O2 with the dyes will be unstable in all cases, while those of 1O2 with the same will be quite stable and will not be dissociated due to thermal fluctuations at room temperature. In the complexes of 1O2 and 3O2 with the dyes, charge transfer occurs from the dyes to the O2 moiety, the amount of charge transfer being much more to 1O2 than to 3O2 in each case. © 2006 Wiley Periodicals, Inc. Int J Quantum Chem, 2006" @default.
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• W2034934539 date "2006-01-01" @default.
• W2034934539 modified "2023-09-28" @default.
• W2034934539 title "Binding of3O2and1O2to dyes used in photodynamic therapy in gas phase and aqueous media" @default.
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• W2034934539 doi "https://doi.org/10.1002/qua.20919" @default.
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