【摘要】 用密度泛函B3LYP方法在6-31++G(d,p)水平下优化了三种第一系列过渡元素单核羰基化合物几何构型,进行了振动分析,并用GIAO方法在相同的基组水平上对它们的核磁共振碳谱进行了研究;同时,在B3LYP/6-31G(d,p)基组水平上对两种第一系列过渡元素双核羰基化合物进行了构型优化和振动分析,并在B3LYP/6-31++G(d,p)基组水平上进行核磁共振碳谱的计算.计算结果与实验结果吻合较好.更多还原

【Abstract】 In this paper,the geometric configurations of three mononucleus carbonyl compounds of the first series of transition elements were optimized and vibrational analyses were made by density functional theory B3LYP method at the level of 6-31++G（d,p）.Their（）¹³C NMR spectra were calculated at the same basis set with GIAO method.In addition,the geometric configurations of two dinucleus carbonyl compounds of the first series of transition elements were optimized,vibrational analyses were performed and their（）¹³C NMR spectra were calculated.The results of calculation were essentially consistent with experimental values.更多还原