作　　者： ; ; ; ;

机构地区： 东华理工大学核工程与地球物理学院放射性地质与勘探技术国防重点学科实验室

出　　处： 《计算机与应用化学》 2012年第8期947-950,共4页

摘　　要： 采用B3LYP/6-31G**方法在Gaussian03程序下,对Corrole(CH3)和Corrolazine(CzH3)体系进行结构优化和振动分析.结果显示,CH3和CzH3的不同构型稳定性差异可忽略不计,结构参数的变化则说明中心空穴的大小顺序为PH2>CH3>PzH2>CzH3.优化不同构型间相互转化的IHAT反应的过渡态,并进行相关的比较计算,发现CH3和CzH3的正反应速率都明显大于PH2和PzH2;同时CH3和CzH3的非平面构型的电子效应远大于PH2和PzH2的平面离域体系的平均化电子效应。 A theoretical study on the structures of the possible geometries of free-base Corrole（CH3） and Corrolazine（C2H3）. The results show that the order of the size of central holes of studies molecules is PH2〉 CH3〉 P2H2〉 C2H3, and the relative stability of different geometries are almost equal. In addition, the comparison of speeds of IHAT reactions between different geometries present that their speeds of IHAT reactions of CH3 and C2H3 are much larger than that of PH2 and P2H2, meanwhile the on the non-planar geometries of CH3 and C2H3 are greatly larger than the average electric effects on the planar conjugated geometries of PH2 and P2H2.

关 键 词： 中心空穴 结构变化 构型的相对稳定性 内氢迁移

领　　域： [理学]