枞酸不饱和键氧化反应的密度泛函研究

A DFT Investigation on the Oxidation Reaction for the Unsaturated Bonds of Abietic Acid

运用密度泛函理论中的B3LYP泛函对枞酸氧化成羰基的反应进行计算,按最低能量原理确定氧化产物的最稳定构型,通过计算给出相应稳定构型的热力学参数理论值,如吉布斯自由能、热焓、热容和熵。考察活性氧[O]、臭氧、双氧水、过氧乙酸和分子氧[O2]这5种氧化剂对枞酸双键氧化成羰基的反应难易程度,理论计算发现活性氧[O]最适合用于枞酸双键的氧化反应,臭氧次之,然后是双氧水,而分子氧[O2]最不适合用于该反应。

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.