Furoxan Derivatives of Pyrene – A DFT Study

Furoxan-fused pyrenes and their dinitroso derivatives (obtained by furoxan ring opening) are considered for density functional treatment at the level of B3LYP/6-31G(d,p). Embedded benzofuroxan moiety in the furoxan-fused pyrene system is thought to undergo ring opening and reclosure process analogously to benzofuroxan itself. The stabilities, structural features, NICS(0) values, IR, and UV-VIS spectral aspects, etc., are investigated comparatively for these isomeric furoxan-fused pyrenes and their isomeric dinitroso derivatives.     

N,N′,N″-三(2-硝基苯并二氧化呋咱)-三聚氰胺的合成研究

通过三聚氯氰和3,5-二氯苯胺的缩合,再经过硝化、叠氮化、脱氮反应,合成并鉴定了题称化合物,并对有关理论问题作了说明。     

Benzofuroxan Derivatives as Potent Agents against Multidrug-Resistant Mycobacterium tuberculosis

Tuberculosis (TB) is currently the leading cause of death related to infectious diseases worldwide, as reported by the World Health Organization. Moreover, the increasing number of multidrug-resistant tuberculosis (MDR-TB) cases has alarmed health agencies, warranting extensive efforts to discover novel drugs that are effective and also safe. In this study, 23 new compounds were synthesized and evaluated in vitro against the drug-resistant strains of M. tuberculosis. The compound 6-((3-fluoro-4-thiomorpholinophenyl)carbamoyl)benzo[c][1,2,5]oxadiazole 1-N-oxide ( 5 b ) was particularly remarkable in this regard as it demonstrated MIC₉₀ values below 0.28 μM against all the MDR strains evaluated, thus suggesting that this compound might have a different mechanism of action. Benzofuroxans are an attractive new class of anti-TB agents, exemplified by compound 5 b , with excellent potency against the replicating and drug-resistant strains of M. tuberculosis.     

Novel Hybrid Compounds Containing Benzofuroxan and Aminothiazole Scaffolds: Synthesis and Evaluation of Their Anticancer Activity

A series of novel hybrid compounds containing benzofuroxan and 2-aminothiazole moieties are synthesized via aromatic nucleophilic substitution reaction. Possible reaction pathways have been considered quantum-chemically, which allowed us to suggest the most probable products. The quantum chemical results have been proved by X-ray data on one compound belonging to the synthesized series. It was shown that the introduction of substituents to both the thiazole and amine moieties of the compounds under study strongly influences their UV/Vis spectra. Initial substances and obtained hybrid compounds have been tested in vitro as anticancer agents. Target compounds showed selectivity towards M-HeLa tumor cell lines and were found to be more active than starting benzofuroxan and aminothiazoles. Furthermore, they are considerably less toxic to normal liver cells compared to Tamoxifen. The mechanism of action of the studied compounds can be associated with the induction of apoptosis, which proceeds along the mitochondrial pathway. Thus, new hybrids of benzofuroxan are promising candidates for further development as anticancer agents.     

纳米碳管对7-氨基-6-硝基苯并二氧化呋咱热分解的影响

利用DSC、TG和FTIR研究了纳米碳管对7-氨基-6-硝基苯并二氧化呋咱(CL-18)热分解的影响，结果发现，纳米碳管与活性炭对CL-18热分解特性的影响相似，第一分解峰无论是峰温、放热量还是活化能都没有发生改变，而第二分解峰温度值却升高了，活化能从原来的204．553kJ／mol减少到167．478kJ／mo1．主要是由于纳米碳管与第一次分解所得的NO2发生了反应，从而减弱了NO2对类似苯环结构的剩余部分的催化作用，同时纳米碳管也稳定了类似苯环的自由基．     

N,N′-双(2-硝基-苯并二氧比呋咱基)-1,3,5-三硝基-2,6-二氨基苯的合成

本文从间苯二胺和三硝基三氯苯出发,经四步反应过程合成了高氮少氢、多氧化呋咱基团的标题化合物。     

A REVIEW OF POLYCYCLIC AROMATIC ENERGETIC MATERIALS

Explosives are employed extensively not only in military areas but also in civilian applications. There are many researchers working on the discovery of explosives. In recent years, synthetic and theoretical studies on polycyclic aromatic explosives have received significant interest. The present short review concentrates on the synthesis and some of the physico-chemical characteristics of energetic materials of the classes of tetraazapentalene, naphthalene, di- and tetraaza-naphthalene, pyrazolo-pyrazole, benzofuroxan, tetrazine and tetrazene derivatives as well as theoretical studies. A brief comment is also made on the emerging explosive concepts such as velocity of detonation, detonation pressure etc. The compounds in the review have the potential for subsequent applications in the area of energetic materials. Therefore, an endeavor is made to assemble the important contributions made by the various scientists in the area of energetic materials in this review.     

5－氨基－7－苦胺基－4，6－二硝基苯并氧化呋咱的合成

本文介绍了从５，７－二氮基－４，６－二硝基苯并氧化呋咱合成５－氨基－７－苦胺基－４，６－二硝基苯并氧化呋咱。该化合物的结构为元素分析、红外、质谱和核磁共振谱所确定。此外对题称化合物的部分性质包括密度（１．９３ｇ／ｃｍ￣３）和分解点（２４０℃）也做了报道。     

纳米燃速催化剂对7-氨基-6-硝基-4,5-二氧化呋咱热分解的影响

用DSC和TG研究了A120a、Fe20a、Ti02、SnOz4种纳米燃速催化剂对7-氨基-6-硝基-4，5-二氧化呋咱(CL-18)热分解特性的影响。结果发现它们均使CL-18的起始反应温度降低、终止反应温度升高；Fe2O3、TiO2、SnO2不仅提高了反应放热量而且使整个反应变得相对平稳，随催化剂含量的增加最大失重速率温度先升高后降低．但CL-18的固态残留物量随催化剂含量的增加却一直减少；SnO2和Al2O3对CL-18的两个活化能影响较大，使CL-18的第一活化能分别降低了13．18kJ／mol和16．25kJ／mol，第二活化能分别降低了40．49kJ／mol和43．96kJ／mol；然而Fe20。仅仅对第二活化能有较大影响，降低了40．41kJ／mol。