乙酰苯胺分子的拉曼、红外光谱和简正振动分析

分别在3 500～50和3 500～600 cm-1范围内实验测量了乙酰苯胺(ACN)分子的拉曼和红外光谱。运用密度泛函理论(DFT)采用B3LYP 混合泛函和6-311G(d, p)基函数组，计算了该分子的平衡构型和振动频率。结果表明：理论计算的分子最优化构型参数与以往文献报道的实验数据吻合，优于以往由6-31G(d)基函数组计算得到的参数;理论计算的振动频率值和本实验的观测值吻合得较好。运用简正振动分析方法得到了ACN 分子各振动频率的势能分布(PED)，对ACN 分子的振动频率归属做出了全面、准确指认。

Raman, FTIR Spectra and Normal Mode Analysis of Acetanilide

The Raman and FTIR spectra of acetanilide (ACN) were measured experimentally in the regions of 3 500～50 and 3 500～600 cm-1 respectively. The equilibrium geometry and vibration frequencies of ACN were calculated based on density functional theory (DFT) method (B3LYP/6-311G(d,p)). The results showed that the theoretical calculation of molecular structure parameters are in good agreement with previous report and better than the ones calculated based on 6-31G(d), and the calculated frequencies agree well with the experimental ones. Potential energy distribution of each frequency was worked out by normal mode analysis, and based on this, a detailed and accurate vibration frequency assignment of ACN was obtained.