| Autor: |
Liang HQ; College of Physics and Electronic Information, Luoyang Normal College, Luoyang 471022, China. huiqinliang@yeah.net, Tao YP, Han LG, Han YX, Mo YJ |
| Jazyk: |
čínština |
| Zdroj: |
Guang pu xue yu guang pu fen xi = Guang pu [Guang Pu Xue Yu Guang Pu Fen Xi] 2012 Oct; Vol. 32 (10), pp. 2706-9. |
| Abstrakt: |
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. |
| Databáze: |
MEDLINE |
| Externí odkaz: |
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