CHMI/MMA共聚物结构与性能的量子化学研究

A Quantum-Chemical Study on Structures and Properties of CHMI/MMA Copolymer

用从头算方法 ,在 3 2 1G基组水平上对CHMI和MMA单体进行几何全优化 ,在优化构型下 ,用STO 3G基组对CHMI/MMA共聚物和PMMA分子链的结构单元作单点计算 .从内旋转势垒、键能、电子云布居和自由体积的角度定量分析了CHMI/MMA共聚物的结构特点 .结果表明 ,CHMI/MMA共聚物的参数值均比PMMA更高 ,从理论上确认了该共聚物具有优异性能的根本原因 ,得到与实验一致的结论 .

Ab initio calculations are carried out for the CHMI/MMA copolymer unit. The calculated results of internal rotation energy barriers, bond energies, Mulliken populations and free volumes suggested that these parameters of CHMI/MMA copolymer had higher values than that of PMMA, and the conclusions are in consistence with experimental results.