Theoretical study of stabling function of the NO to the (CH3)3CO · radical

The stabling function of the NO to the (CH₃)₃CO · radical has been theoretically investigated. Density functional theory (DFT) calculations are performed to optimize the geometries of relevant species. The single‐point energy is evaluated at CCSD(T)/6‐31++G** level. Three reaction channels of (CH₃)₃CO · + NO in the singlet state are considered. The calculations indicate that NO is a stable reagent of active radical (CH₃)₃CO. © 2004 Wiley Periodicals, Inc. Int J Quantum Chem, 2005