摘要
By means of Gaussian 98 packages software at the level of B3LYP/6-31G, the structure of tetraacetylhexaazaisowurtzitane (TAIW) was optimized and calculated. The theoretical analysis of the structure of TAIW, such as bond length, bond angle, dihedral angle and charge was performed. Judging from the analysis, the amine in the hexa-ring is active. And the solvent-effect on TAIW's stabilization is large. Moreover, the calculated and the experimental IR harmonic frequencies, intensities of TAIW are listed, and the relative-error of harmonic frequencies is less than 4%.
| 源语言 | 英语 |
|---|---|
| 页（从-至） | 32-34 |
| 页数 | 3 |
| 期刊 | Hanneng Cailiao/Chinese Journal of Energetic Materials |
| 卷 | 14 |
| 期 | 1 |
| 出版状态 | 已出版 - 2月 2006 |
指纹
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Li, L. J., Chen, S. S., Jin, S. H., & Zhao, X. Q. (2006). Theoretical study on the molecular structure of TAIW. Hanneng Cailiao/Chinese Journal of Energetic Materials, 14(1), 32-34.