Theoretical characterization of halogenated methylperoxy nitrites CXnY3−nOONO (X, Y = H, F, Cl)

Trends in the equilibrium geometries, torsional frequencies, conformational barriers and relative stabilities are investigated for a series of halogenated methyl peroxy nitrites, CXnY3−nOONO (X, Y = H, F, Cl), using density functional and ab initio quantum mechanical methods. The significance of the results for the kinetics of the RO2 + NO reactions is discussed.