Thermodynamic analysis on gas-solid reaction systems for singlet oxygen generation

The thermodynamic quantities (such as the enthalpies of reaction, ΔHr, the Gibbs free energies of reaction, ΔGr and the constant of chemical reaction equilibrium, K) of the gas-solid reaction systems for singlet oxygen generation were calculated through the Gaussian 03 program in the level of RHF/Lanl2dz. The gas-solid reaction systems were made up of four possible solid reactants (alkali metal or alkaline earth metal peroxides or superoxides) with three possible gas reactants (the possible halogen gas or hydrogen (deuterium) halide gas). The effects of different solid reactants and gas reactants on the thermodynamic quantities of the gas-solid reaction system for singlet oxygen generation were compared and analyzed. The calculations showed that most of the gas-solid reaction systems hav