催化研究中的量子化学.ppt

催化研究中的量子化学 模型构筑、构型优化、能量计算及某些困难的处理 一. 理论计算在催化及固体研究中的应用 Ring-opening Polymerization of e-Caprolactone 这种聚合产物是一种可以完全被生物降解的聚酯, 用途极其广泛 但聚合机理是未知的 模拟有助于从A、B两种可能的断裂位置, 鉴别出其中一种开环方式是更加可能的机理 Catalyst for Ring Opening process: Isopropoxides ? Hydroxides Al OH 3的LUMO Results and Conclusions DMol3 calculations show that path A is favored ring opening of caprolactone involves the cleavage of the acyl-oxygen bond. Result is in agreement with experimental data1 Alkoxides are favorable initiators for polymerization of caprolactone Reaction mechanism following path B is less likely to happen Design of Surfa