A Theoretical Study on the Vibrational Spectra and Thermodynamic Properties for the Derivatives of 2,5-Dipicryl-1,3,4-oxadiazole with N3, ONO2, and NNO2 Groups |
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| Authors: | Guixiang Wang Xuedong Gong Yan Liu Hongchen Du Xiaojuan Xu Heming Xiao |
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| Institution: | 1. Computation Institute for Molecules and Materials, Department of Chemistry, Nanjing University of Science and Technology, Nanjing, Jiangsu 210094, China;2. Department of Chemistry, Yancheng Teachers' College, Yancheng, Jiangsu 224002, China |
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| Abstract: | The derivatives of 2,5‐dipicryl‐1,3,4‐oxadiazole (DPO) 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 azido, nitrate and nitramine groups as well as the temperature, obviously showing good group additivity. |
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| Keywords: | derivative of DPO density functional theory IR spectra thermodynamic property |
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