DFT_computational_studies_Chapter_4.zip

DFT modelling of the isodesmic ring opening for carbonate and (thio)carbonate monomers. As well as the initiation and first propagation step for the ring opening polymerisation of unsaturated nad saturated cyclic xanthhate monomers.

密度泛函理论（Density Functional Theory，DFT）针对碳酸酯及（硫代）碳酸酯单体的等键开环反应开展建模研究。同时还覆盖了不饱和与饱和环状黄原酸酯单体开环聚合过程中的引发步骤与第一步链增长反应。