5硝基1氢四唑分子热分解反应机理的密度泛函理论研究
文献类型：期刊论文
| 作者 | 王敬1; 顾健德2 ; 田安民1
|
| 刊名 | 化学学报
 |
| 出版日期 | 2002 |
| 卷号 | 60期号:4页码:590 |
| 关键词 | AB-INITIO PROTON-TRANSFER TETRAZOLE ENERGY DERIVATIVES 5-nitro-1-hydrogen-tetrazole density function theory (DFT) thermal decomposition |
| ISSN号 | 0567-7351 |
| 英文摘要 | The mechanisms dealing with the thermal decomposition of 5-nitro-1-hydrogen-tetrazole are studied by density function theory. The geometries of the reactants, transition states, intermediates and products are optimized at the B3LYP/6-31G(d) level. The corresponding vibrational frequencies are calculated to take account of the zero-point vibrational energy (ZPE) and to identify the transition structures. The single point calculations are obtained at the CCSD(T)/6-31G(d, p) level. Three possible reaction channels are shown, including direct ring rupture channels and proton transfer channel. The one of N(1)-N(2) bond-breaking ring rupture channel agrees with the result reported before. The one dealing with proton transfer shows a new feature of the titled compound's thermal decomposition. The other one of N W-C (5) bond-breaking ring rupture has the highest activation barrier of all the three channels and therefore it occurs less often than the former two. |
| 语种 | 英语 |
| 源URL | [http://119.78.100.183/handle/2S10ELR8/287587]  |
| 专题 | 中国科学院上海药物研究所 |
| 作者单位 | 1.四川大学 2.中国科学院上海药物研究所 |
| 推荐引用方式 GB/T 7714 | 王敬,顾健德,田安民. 5硝基1氢四唑分子热分解反应机理的密度泛函理论研究[J]. 化学学报,2002,60(4):590. |
| APA | 王敬,顾健德,&田安民.(2002).5硝基1氢四唑分子热分解反应机理的密度泛函理论研究.化学学报,60(4),590. |
| MLA | 王敬,et al."5硝基1氢四唑分子热分解反应机理的密度泛函理论研究".化学学报 60.4(2002):590. |
入库方式： OAI收割
来源：上海药物研究所
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