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Computational characterization of the mechanism for the light-driven catalytic trichloromethylation of acylpyridines

The computational characterization of the mechanism for complex reactions involving the photoactivation of transition metal compounds remains a challenge for theoretical chemistry. In this work we show how the application of DFT and ONIOM(DFT:MM) methods can characterize the photoinduced iridium-catalyzed en Mechanistic Aspects of Organic Synthesis

Authors:   Victor M. Fernandez-Alvarez; Feliu Maseras
Journal:   Organic & Biomolecular Chemistry
Volume:   15
edition:   40
Pages:   8641
DOI:   10.1039/C7OB01826F
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