Quantum mechanical studies on the singlet and triplet potential energy surface of the reactions CF3O2 + I, CF3O + OI and CF3 + OIO

摘要

The singlet and triplet potential energy surfaces for the reactions CF3O2 + I (1), CF3O + OI (2) and CF3 + OIO (3) are investigated using ab initio quantum mechanical methods. Four important isomeric energy minima were found, three on the singlet surface, CF3OOI, CF3OIO and CF3IO2 and one on the triplet surface (CF3OIO)-C-3. CF2O + FOI are shown to be the most probable products for all reactions, CF3O + I and CF3O+ O(P-3) are possible for reactions (2) and (3) while the reaction pathway leading to CF3O + OI is also possible for reaction (3).