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

Abstract

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 enantioselective trichloromethylation of 2… (More)
DOI: 10.1039/c7ob01826f

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Cite this paper

@article{FernndezAlvarez2017ComputationalCO, title={Computational characterization of the mechanism for the light-driven catalytic trichloromethylation of acylpyridines.}, author={Victor M Fern{\'a}ndez-Alvarez and Feliu Maseras}, journal={Organic & biomolecular chemistry}, year={2017}, volume={15 40}, pages={8641-8647} }