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)

doi:10.1007/s00894-014-2343-0

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	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-Peng 2; Lian, Peng 2; Yu, Tao 2; Bu, Jian-Hua 2; Liu, Ying-Zhe 2; Zhu, Wei-Liang1 ; Lv, Jian 2; Ge, Zhong-Xue 2
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).