关键词: 枞酸, 不饱和键, 氧化反应, 热力学性质, 密度泛函

Abstract:

The reaction that the unsaturated bonds of abietic acid was oxidized to yield carbonyl group was investigated by the density functional theory method and the most stable structure of oxidation product was determined by the principle of lowest energy. The thermodynamic properties of the product，such as the values of the Gibbs free energy，the thermal enthalpy，the thermal capacity and the entropy，were predicted by calculations in the present work. A set of oxidants were performed on the oxidation reaction involved. The result was found that the best oxidant was the active oxygen ［O］，the second one was ozone，the third hydrogen peroxide，and in addition，molecular oxygen ［O₂］ was not suitable for this process. Accurate theoretical calculations would provide ways to obtain important chemical and physical information prior to experiments. The work will contribute to the research of rosin and its derivatives in experiment.

Key words: abietic acid, unsaturated bond, oxidation reaction, thermodynamic properties, density functional theory