A Comprehensive Study on Infrared Spectra of 2-Hydroxyxanthone |
| |
| Authors: | Ruijuan Qu Qi Zhang Xuesheng Zhang |
| |
| Institution: | State Key Laboratory of Pollution Control and Resources Reuse, School of the Environment, Nanjing University , Nanjing , China |
| |
| Abstract: | A study on the IR spectra of 2-hydroxyxanthone that was both experimental and theoretical was carried out in this work. The optimized structure and related spectral parameters were obtained by using the Becke-3-Lee-Yang-Parr (B3LYP) method with the 6-31G* and 6-311G** basis sets. The corresponding geometrical parameters were compared with each other. Detailed assignments of the vibration frequencies were performed. The agreement between the scaled theoretical frequencies and the observed frequencies was found to be quite good. Also, the calculation accuracies of the two basis sets are close. |
| |
| Keywords: | 2-hydroxyxanthone B3LYP IR |
|
