Spectroscopy and Spectral Analysis, Volume. 32, Issue 10, 2706(2012)
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.
Get Citation
Copy Citation Text
LIANG Hui-qin, TAO Ya-ping, HAN Li-gang, HAN Yun-xia, MO Yu-jun. Raman, FTIR Spectra and Normal Mode Analysis of Acetanilide[J]. Spectroscopy and Spectral Analysis, 2012, 32(10): 2706
Received: Sep. 12, 2011
Accepted: --
Published Online: Nov. 22, 2012
The Author Email: Hui-qin LIANG (huiqinliang@yeah.net)