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In silico reaction screening

2022
Hokkaido University, Sapporo, Japan
Quantum chemical calculations are mainly regarded as a method for mechanistic studies in organic chemistry, whereas their use for the simulation of unknown reactions could greatly assist in reaction development. Here, the researchers report a strategy for developing multicomponent reactions on the basis of the results of computational reaction simulations. Using in silico methods involving quantum chemical calculations, they successfully developed a suite of 48 reactions that produce compounds potentially useful for novel drug development.
In silico reaction screening with difluorocarbene for N-difluoroalkylative dearomatization of pyridines
Tsuyoshi Mita, Satoshi Maeda
#1631
Added on: 11-25-2022
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