Theoretical studies on synthetic process of lactide were carried out with density functional theory and the geometries of compounds maybe to appear in reactive system were optimized.

• 摘要采用密度泛函方法研究了丙交酯的合成过程，优化了合成过程中可能出现的化合物的几何构型，分析了各化合物的振动频率和偶极矩。