N,N'-bis(2,4-dinitrobenzofuroxan)-3,5-dinitro-2,6-diaminopy- ridine has been synthesized from 2,6-diaminopyridine and trinitrodich- lorobenzene.For this compound,the structure has been determined by ele- mental an...N,N'-bis(2,4-dinitrobenzofuroxan)-3,5-dinitro-2,6-diaminopy- ridine has been synthesized from 2,6-diaminopyridine and trinitrodich- lorobenzene.For this compound,the structure has been determined by ele- mental analysis,IR,HNMR and MS spectroscopy.展开更多
7-Azidoacetamido-4,6-dinitro-benzofuroxan has been synthesized from the starting materials of chloroacetyl chloride and m-chloroaniline, and has been characterized by elemental analysis, IR, 1H NMR and MS spectroscopi...7-Azidoacetamido-4,6-dinitro-benzofuroxan has been synthesized from the starting materials of chloroacetyl chloride and m-chloroaniline, and has been characterized by elemental analysis, IR, 1H NMR and MS spectroscopies. The title compound was obtained through the reactions of amidation, nitration, azidation and pyrolysis. Azido group was introduced into benzofuroxan derivative to give the energetic compound of high nitrogen content and high enthalpy of formation. It is hopeful that the title compound can be developed into new energetic material and energetic plastic additives.展开更多
The oxidative cyclization reaction of 2-nitroaniline via sodium hypochlorite to yield benzo- furoxan is investigated by the hybrid density functional theory B3LYP/6-31G（d,p） method. Solvent effects are estimated wit...The oxidative cyclization reaction of 2-nitroaniline via sodium hypochlorite to yield benzo- furoxan is investigated by the hybrid density functional theory B3LYP/6-31G（d,p） method. Solvent effects are estimated with the polarizable continuum model to optimize structures. The title reaction is predicted to undergo two pathways, each of which is a stepwise process. Path A includes four steps, namely oxidization, H-attack, hydrolysis, and cyclization. Path B involves the nucleophilic attack of OH^- to the H atom of the N-H bond and the proton transfer to the N atom of amino group leading to the cleavage of the N-H single bond in the amino group. The calculated results indicate that path A is favored mechanism for the title reaction. Furthermore, it is rational for one water molecule serving as a bridge to assist in the hydrolysis step of Path A and our calculations exhibit that this process is the rate-determining step.展开更多
Ten benzofuroxans and their derivatives have been systematically investigated by XPStechnique. A fairly good correlation between E_b~* and q_N on the- NO_2 group has been wellestablished. Its validity as a criterion f...Ten benzofuroxans and their derivatives have been systematically investigated by XPStechnique. A fairly good correlation between E_b~* and q_N on the- NO_2 group has been wellestablished. Its validity as a criterion for checking intramolecular CT interaction within mol-ecules has been placed on a theoretical basis. In addition, XPS data can give an impetus for the determination of the conformationalanalysis of the coordinated N→O bond with the aid of the concept of pseudo - 'NO_2' group.展开更多
N, N’-bis (2-nitro benzodifuroxanyl)-1, 3, 5-trinitro-2, 6-diaminobenzene has been synthesized from 1, 3-dianimobenzene and trinitrotrichloro benzene. The molecular structure of this compound has been determined by e...N, N’-bis (2-nitro benzodifuroxanyl)-1, 3, 5-trinitro-2, 6-diaminobenzene has been synthesized from 1, 3-dianimobenzene and trinitrotrichloro benzene. The molecular structure of this compound has been determined by elemental analysis. IR. ′HNMR, and M. S. spectroscopies.展开更多
文摘N,N'-bis(2,4-dinitrobenzofuroxan)-3,5-dinitro-2,6-diaminopy- ridine has been synthesized from 2,6-diaminopyridine and trinitrodich- lorobenzene.For this compound,the structure has been determined by ele- mental analysis,IR,HNMR and MS spectroscopy.
文摘7-Azidoacetamido-4,6-dinitro-benzofuroxan has been synthesized from the starting materials of chloroacetyl chloride and m-chloroaniline, and has been characterized by elemental analysis, IR, 1H NMR and MS spectroscopies. The title compound was obtained through the reactions of amidation, nitration, azidation and pyrolysis. Azido group was introduced into benzofuroxan derivative to give the energetic compound of high nitrogen content and high enthalpy of formation. It is hopeful that the title compound can be developed into new energetic material and energetic plastic additives.
文摘The oxidative cyclization reaction of 2-nitroaniline via sodium hypochlorite to yield benzo- furoxan is investigated by the hybrid density functional theory B3LYP/6-31G（d,p） method. Solvent effects are estimated with the polarizable continuum model to optimize structures. The title reaction is predicted to undergo two pathways, each of which is a stepwise process. Path A includes four steps, namely oxidization, H-attack, hydrolysis, and cyclization. Path B involves the nucleophilic attack of OH^- to the H atom of the N-H bond and the proton transfer to the N atom of amino group leading to the cleavage of the N-H single bond in the amino group. The calculated results indicate that path A is favored mechanism for the title reaction. Furthermore, it is rational for one water molecule serving as a bridge to assist in the hydrolysis step of Path A and our calculations exhibit that this process is the rate-determining step.
文摘Ten benzofuroxans and their derivatives have been systematically investigated by XPStechnique. A fairly good correlation between E_b~* and q_N on the- NO_2 group has been wellestablished. Its validity as a criterion for checking intramolecular CT interaction within mol-ecules has been placed on a theoretical basis. In addition, XPS data can give an impetus for the determination of the conformationalanalysis of the coordinated N→O bond with the aid of the concept of pseudo - 'NO_2' group.
文摘N, N’-bis (2-nitro benzodifuroxanyl)-1, 3, 5-trinitro-2, 6-diaminobenzene has been synthesized from 1, 3-dianimobenzene and trinitrotrichloro benzene. The molecular structure of this compound has been determined by elemental analysis. IR. ′HNMR, and M. S. spectroscopies.
