Stability of novel oxo- and chloro-substituted trioxanes

The thermodynamic and kinetic stabilities of several novel substituted trio xanes have been explored computationally. Our calculations show that concer ted ring opening provides the most likely path for dissociation to the buil ding block molecules: CO2, CH2O, and CCl2O. These studies indicate that gem -dichlorotrioxane (C3H4O3Cl2, 1), tetrachlorotrioxane (C3H2O3Cl4, 7), and t rioxanone (C3H4O4, 2) should be kinetically stable and are likely candidate s for synthesis.