科研之友
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摘要
The derivatives of HNS were optimized to obtain their molecular geometries and electronic structures at the DFT-B3LYP/6-31G* level. Their IR spectra were obtained and assigned by vibrational analysis. Compared with the experimental results, all the calculated IR data were found to be reliable. Based on the frequencies scaled by 0.96 and the principle of statistic thermodynamics, the thermodynamic properties were evaluated, which are respectively linearly related with the number of nitro, amino, and hydroxy groups as well as the temperature, obviously showing good group additivity.
- 出版日期2009-4
- 单位南京理工大学
