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A Combined Experimental and Theoretical Approach to the Photogeneration of 5,6-Dihydropyrimidin-5-yl Radicals in Nonaqueous Media

Aparici-Espert, Maria Isabel; Francés Monerris, Antonio; Rodríguez Muñiz, Gemma María; Roca Sanjuan, Daniel; Lhiaubet, Virginie Lyria; Miranda Alonso, Miguel Ángel (American Chemical Society, 2016-05-20)

The chemical fate of radical intermediates is relevant to understand the biological effects of radiation and to explain formation of DNA lesions. A direct approach to selectively generate the putative reactive intermediates ...
DFT Study on the Cycloreversion of Thietane Radical Cations

Domingo, Luis R.; Pérez Ruiz, Raúl; Arguello, Juan Elias; Miranda Alonso, Miguel Ángel (American Chemical Society, 2011-06)

The molecular mechanism of the cycloreversion (CR) of thietane radical cations has been analyzed in detail at the UB3LYP/6-31G* level of theory. Results have shown that the process takes place via a stepwise mechanism ...

Mostrando ítems 1-2 de 2