Theoretical study on the structure and stability of [1,2,5] oxadiazolo [3,4-e] [1,2,3,4]-tetrazine-4,6-Di-N-dioxide (FTDO) | |
Lai, Wei-Peng2; Lian, Peng2; Yu, Tao2; Bu, Jian-Hua2; Liu, Ying-Zhe2; Zhu, Wei-Liang1![]() | |
刊名 | JOURNAL OF MOLECULAR MODELING
![]() |
2014-07 | |
卷号 | 20期号:7 |
关键词 | FTDO Potential energy surface scanning Stability Structure TTTO |
ISSN号 | 1610-2940 |
DOI | 10.1007/s00894-014-2343-0 |
文献子类 | Article |
英文摘要 | Although many 1,2,3,4-tetrazine-1,3-dioxide derivates have been synthesized, [1,2,5] oxadiazolo [3,4-e] [1,2,3,4]-tetrazine-4,6-di-N-dioxide (FTDO) is the only one with high enthalpy of formation and high detonation velocity. Whereas, its stability has not been studied. In the present work, the structure of FTDO was investigated using density functional theory (DFT) method, and its stability was calculated by potential energy surface scanning and structure interconvert thermodynamics under different temperatures. The spontaneous isomerization of FTDO and its effect on the stability of FTDO were investigated. The dissociation of FTDO to N-2, N2O and furoxan fragments was studied, and the possibility of synthetic route from FTDO to TTTO was discussed. |
WOS关键词 | 1,2,3,4-TETRAZINE 1,3-DIOXIDES ; ENERGETIC COMPOUNDS ; AB-INITIO ; MOLECULE ; 4,6-DI-N-OXIDE ; SPECTROSCOPY ; CHEMISTRY ; ENTHALPY ; SYSTEMS |
WOS研究方向 | Biochemistry & Molecular Biology ; Biophysics ; Chemistry ; Computer Science |
语种 | 英语 |
出版者 | SPRINGER |
WOS记录号 | WOS:000339884800008 |
内容类型 | 期刊论文 |
源URL | [http://119.78.100.183/handle/2S10ELR8/276996] ![]() |
专题 | 药物发现与设计中心 |
通讯作者 | Lian, Peng |
作者单位 | 1.Chinese Acad Sci, Shanghai Inst Mat Med, Shanghai 201203, Peoples R China 2.Xian Modern Chem Res Inst, Xian 710065, Peoples R China; |
推荐引用方式 GB/T 7714 | Lai, Wei-Peng,Lian, Peng,Yu, Tao,et al. Theoretical study on the structure and stability of [1,2,5] oxadiazolo [3,4-e] [1,2,3,4]-tetrazine-4,6-Di-N-dioxide (FTDO)[J]. JOURNAL OF MOLECULAR MODELING,2014,20(7). |
APA | Lai, Wei-Peng.,Lian, Peng.,Yu, Tao.,Bu, Jian-Hua.,Liu, Ying-Zhe.,...&Ge, Zhong-Xue.(2014).Theoretical study on the structure and stability of [1,2,5] oxadiazolo [3,4-e] [1,2,3,4]-tetrazine-4,6-Di-N-dioxide (FTDO).JOURNAL OF MOLECULAR MODELING,20(7). |
MLA | Lai, Wei-Peng,et al."Theoretical study on the structure and stability of [1,2,5] oxadiazolo [3,4-e] [1,2,3,4]-tetrazine-4,6-Di-N-dioxide (FTDO)".JOURNAL OF MOLECULAR MODELING 20.7(2014). |
个性服务 |
查看访问统计 |
相关权益政策 |
暂无数据 |
收藏/分享 |
除非特别说明,本系统中所有内容都受版权保护,并保留所有权利。
修改评论