Transition states for the modeled reactions of tempo with hydrogen atom

Andrzej Kaim, ElÃÂÃ

Abstract

Theoretical calculations at theDFT/UB3-LYP/6-311+G(3df,2p)//(U)AM1 level revealed three transition states for the reaction of TEMPO with H atom leading to combination of reagents, abstraction ofH atomfrommethyl group of TEMPO and abstraction of oxygen atomfromTEMPO.