Abstract
The mechanisms for the visible-light-induced CH cross-dehydrogenative coupling reaction between tetrahydrofuran and 1-methylquinoxalin-2(1H)-one were investigated using M06-2X-D3/6-311+G(d,p) method and level, and SMD model was applied to simulate the solvent effect. The computational results suggested that photocatalyst rose bengal could absorb energy from visible-light to become the first excited state (S1), which would convert tert-butyl hydroperoxide into free radicals via two possible paths; then the CH activation of tetrahydrofuran should be finished via five probable paths; the obtained intermediate interacts with 1-methylquinoxalin-2(1H)-one to generate the product complex; finally, 1-methyl-3-(tetrahydrofuran-2-yl)quinoxalin-2(1H)-one would be yielded via one dehydrogenation and single electron transfer (SET) reactions. From the free energy surfaces, it indicates that path a3 and path a4 with lower energy barriers can accelerate this CH cross-dehydrogenative coupling reaction at the reactive temperature. The results could provide valuable insights into these types of interactions and related ones.
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