吲哚分子振动光谱的密度泛函理论研究

用多种密度泛函理论(DFT)方法(BLYP/6-31G^*^*，B3LYP/6-31G^*^*，B3PW91/6-31G^*^*和SVWN/6-31G^*^*)对吲哚分子的平衡几何构型进行了优化。在优化构型的基础上计算了吲哚分子的谐力场、振动基频和红外光谱强度。计算得到的振动频率与实验值比较平均偏差对四种计算方法(BLYP/6-31G^*^*，P3LYP/6-31G^*^*，B3PW91/6-31G^*^*和SVWN/6-31G^*^*)分别为16.3，40.5，45.1和26.4cm^-^1。BLYP/6-31G^*^*理论力场被用于吲哚分子的简正坐标分析计算中。根据振动率的势能分布(PEDs)对此分子的振动基频进行了理论归属。

Density functional theory study on vibrational spectrum of indole

Various density functional theory (DFT) methods (BLYP/6 - 31G* * , B3LYP/6 - 31G* * , B3PW91/6 - 31G* * , and SVWN/6 - 31G* * ) were used to calculate the equilibrium geometries of indole. On the basis of optimized structures, the harmonic force fields, vibrational frequencies, and infrared intensities were calculated. The average deviations between the experimental and computed frequencies are 16.3, 40.5, 45.1, and 26.4cm-1 for BLYP, B3LYP, B3PW91, and SVWN methods, respectively. A normal coordinate analysis was carried out using the BLYP/6 - 31G* * force field. The assignment of the fundamental vibrations for this molecule was performed according to the potential energy distribution (PED) .