有机化合物中C-I键均裂离解焓的精确预测及构效分析

Accurate Pediction and Sructure-activity Aalysis on Hmolytic c-i Bnd Dssociation Ethalpies of Oganic Cmpounds

运用7种密度泛函理论方法(PBEPBE、B3P86、BMK、B3PW91、M05、M06和M06-2X)分别对10个具有代表性且已有BDE实验值的有机碘代化合物进行碳碘键均裂离解焓的理论计算,得到7种密度泛函理论方法的计算值。将这些数据与实验值比较,得出最精确且符合计算精度要求的计算键离解焓的方法。用所筛选出来的最合适方法计算更多有机碘化物的C-I键均裂离解焓,并在计算结果的基础上对碘化物的分子结构与C-I键能之间的构效关系进行分析,寻找结构-键能之间的规律。

Seven density functional theory methods（ PBEPBE,B3P86,BMK,B3PW91,M05,M06 and M06-2X） were employed to calculate C-I hemolytic bond dissociation enthalpies（ BDEs） of 10 representative iodides which have the C-I BDE experimental values. The results were compared with the experimental values to determine the most accurate method.The most appropriate method was then used to calculate the C-I BDEs of more iodides. On the basis of these results,the structure-activity relationship between the structures and the C-I BDEs of the iodides were analyzed.