| 光谱学与光谱分析 |
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| Raman, FTIR Spectra and Normal Mode Analysis of Acetanilide |
| LIANG Hui-qin1, TAO Ya-ping1, HAN Li-gang1, HAN Yun-xia1, MO Yu-jun1, 2 |
1. College of Physics and Electronic Information, Luoyang Normal College, Luoyang 471022, China
2. Institute of Optics & Photoelectronic Technology, College of Physics and Electronics of Henan University, Kaifeng 475004, China |
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Abstract 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.
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Received: 2011-09-12
Accepted: 2011-11-16
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Corresponding Authors:
LIANG Hui-qin
E-mail: huiqinliang@yeah.net
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