A Breakthrough in Synthesis Explained Computationally by Houk’s Group

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The research resulting from a collaboration with Scripps Research Institute was recently published in the journal Science.

The Houk group with Jin Quan-Yu at the Scripps Research Institute published a paper in Science that demonstrates the accomplishment of a goal that Yu has pursued for 14 years!

Houk Yang Hong Montage3 0The enantioselective functionalization of an unactivated CH bond, two carbons away from an amide, with a chiral Pd catalyst accomplished this transformation. The reaction is already being used to produce drug candidates by pharma. Houk, with postdocs Yun-Fang Yang and Xin Hong (pictured right), now at Zhexiang University, explained through computational studies why the reaction is enantioselective and why minor modifications of Pd ligands can eliminate reactivity (see Chemical and Engineering News.

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The computed transition state, a DFT-optimized C–H metalation-deprotonation transition structure, explains the experimental results.  

To learn more about the Houk group’s research, visit their website.