Structural and heat of formation studies of halogenated methyl hydro-peroxides

In the present work, the computational characterization of a series of halomethyl hydro-peroxides, CHnX3−nOOH and the halomethyl haloperoxide isomeric structures, CHn+1X2−nOOX, (X = F, Cl, Br, I), is carried out using density functional theory techniques and ab initio electronic structure methods.