Abstract
We had developed a visible light-catalyzed green synthesis method of 3-position substituted 3,4-dihydroisoquinoline-1(2H)-one compounds without metal participation, and initially proposed the reaction mechanism of visible light-catalyzed free radical involvement. In order to further verify the reliability of the proposed mechanism, density functional theory was used to analyze the structures involved in the reaction process. The theoretical results rationalized the experimental observations well and provided deeper insight into the mechanism. In addition, the photocatalytic reaction was further recognized by measuring the emission spectrum and absorption spectrum of the reaction system.
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Abbreviations
- SET:
-
Single-electron transfer
- DFT:
-
Density functional theory
- ZPT:
-
Zero point energy
- IRC:
-
Intrinsic reaction coordinate
- TS:
-
Transition state
- r.t. :
-
Room temperature, K
- t :
-
Time, h
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We gratefully acknowledge the funding of the research group and the help provided by Dr. Pan Li in theoretical calculations.
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Zou, S., Pan, L., Xue, T. et al. Metal-free visible-light-catalyzed synthesis of 3-methyl-3,4-dihydroisoquinolin-1(2H)-one: mechanism, DFT calculation and optical properties. Chem. Pap. 75, 4069–4074 (2021). https://doi.org/10.1007/s11696-021-01639-2
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DOI: https://doi.org/10.1007/s11696-021-01639-2