药物合成中间体5-甲氧基吲哚的DFT研究  

Density Functional Theory Studies of 5-methoxy Indole of Medium in Drugs Synthesis

作　　者：李学良[1] 戴昭斌[1] 

机构地区：[1]合肥工业大学化工学院,安徽合肥230009

出　　处：《贵州化工》2005年第4期9-11,共3页Guizhou Chemical Industry

摘　　要：用密度泛函理论(DFT)B3LYP方法,取3-21G、6-31G*、6-311G*、6-311G**4种基组,通过能量梯度全优化分别计算研究了5-甲氧基吲哚的分子几何构型和电子结构,发现除了甲氧基上的氢,其它所有原子均在一个平面上。并在B3LYP/6-311G**水平上对全优化的几何构型进行简正振动频率分析,给出了各种频率所对应的红外强度,并对上述计算结果进行了比较和讨论。The B3LYP density functional methods and a series of basis sets,3 -21G,6-31G^＊,6-311G^＊ and 6-311G^＊＊ , have been employed to optimize the molecular geometries and electronic structure of 5-methoxy indole using the energy with all atoms,other than the methoxy hydogens, are in the plane. Harmonc vibrational analysis has been performed on the basis of geometry optimization at B3LYP/6-311G^＊＊ level. IR Intensities corresponding with the calculated frequencies have also been shown. The calculated results have been discussed and compared in detail.

关 键 词：分子构型 红外光谱频率 5-甲氧基吲哚 密度泛函理论 

分 类 号：TQ251.34[化学工程—有机化工]