摘要
分别在3 500～50和3 500～600cm-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。
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.
出处
《光谱学与光谱分析》
SCIE
EI
CAS
CSCD
北大核心
2012年第10期2706-2709,共4页
Spectroscopy and Spectral Analysis
基金
国家自然科学基金项目(10674041)
洛阳市科技发展计划项目(1101041A)资助
关键词
乙酰苯胺
拉曼和红外光谱
简正振动分析
频率归属
Acetanilide
Raman and FTIR spectra
Normal mode analysis
Frequencies assignments
