Factors Controlling Reactivity in the Hydrogen Atom Transfer and Radical Addition Steps of a Radical Relay Cascade.

Yike ZouXiao-Song XueYifan DengAmos B Smith Iii Kendall N Houk

Published in: Organic letters (2019)

DFT exploration of 1,5- and 1,6-hydrogen atom transfers (HAT), radical addition, and relay to alkene is reported. The reactivity of 1,5- and 1,6-HAT are similar. We also explored reactions involving a multiple radical transferring process. Initially generated radicals undergo a multiple HAT process to form multiple bonds in a "relay" fashion, provided by exquisitely balanced rates.

Keyphrases

molecular dynamics
electron transfer
density functional theory
transition metal