Study on Molecular Structure of TATFIW |
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| Authors: | LI Li-jie LI Yan-yue LU Lin CHEN Shu-sen CHEN Hua-xiong JIN Shao-hua ZHAO Xin-qi |
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| Affiliation: | School of Material Science and Engineering, Beijing Institute of Technology, Beijing 100081, China |
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| Abstract: | The molecular structure of triacetyltriformylhexaazaisowurtzitane (TATFIW) is optimized by using Gaussian98 software package at the level of B3LYP/6-31G. Theoretically analyzed the TATFIW molecular structure, namely bond length, bond angle, dihedral angle and the charge distribution, it was found that hydrogen bond exists in TATFIW, and acetyl is easily taken off than formyl in the nitrolysis with nitric-sulfuric mixed acid. These results mentioned above agree with experiments. The comparison of calculated vibration frequency and intensity with the experiment values are also given. |
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| Keywords: | physical chemistry TATFIW B3LYP molecular structure vibration frequency quantum chemistry |
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