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Xuebin Huang and Rubo Zhang A Theoretical Rationale why Furan-side Monoadduct is More Favorable Toward Diadduct Formation in 8-Methoxypsoralen and Thymine Complexes Photochemistry and Photobiology 89

Version of Record online: 4 APR 2013 | DOI: 10.1111/php.12067

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The photoreaction of 8-MOP and thymine bases was studied by DFT. The monoadduct on the pyrone side is favored over the furan side when comparing reaction energies. The distinguishing feature is that the furan-side monoadduct displays a better photostability, which is a relatively high-barrier exothermic reaction, and thus the energy balance of the monoadduct on the furan side toward final diadduct formation is favored.

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