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1)  nitramino derivatives of tetrazole
硝氨四唑衍生物
1.
The fully optimized geometries and electronic structures of seven nitramino derivatives of tetrazole are calculated by ab initio method at HF/6 - 31G* level.
运用从头计算法,在HF/6-31G水平下,全优化计算了7种硝氨四唑衍生物的分子几何和电子结构。
2)  5-ATZ derivatives
5-氨基四唑衍生物
3)  Tetrazole derivatives
四唑衍生物
1.
Theoretical calculations on the tautomerization of five tetrazole derivatives are performed with MNDO MO method.
运用MNDO MO法对五种四唑衍生物的互变异构反应进行了理论计算。
2.
Using Ab Initio Molecular Dynamics (AIMD) method and Density Functional Theory (DFT), we report the mechanisms of thermal decompositions of four kinds of tetrazole derivatives, which are 5-NO2-1-H-tetrazole, 5-NH2-1-H-tetrazole, 5-H-1-H-tetrazole and 5-N3-1-H- tetrazole.
本文结合从头计算分子动力学(ab initio molecular dynamics,AIMD)方法和量子化学的密度泛函理论(density functional theory,DFT)深入详细地研究了四种5-取代-1-H-四唑衍生物(5-NO_2-1-H-四唑,5-NH_2-1-H-四唑,5-H-1-H-四唑和5-N_3-1-H-四唑)分子的单分子热分解反应机理。
4)  Nitroimidazol derivatives
硝基咪唑衍生物
5)  tetrazole derivatives
四氮唑衍生物
1.
Using microwave irradiation method four 5-substitued tetrazole derivatives were prepared in 30 minutes,and the optimum reaction condition was obtained.
研究了将氰化物与叠氮化合物在微波辐射条件下反应,得到5-取代四氮唑合成了4个5-芳香取代的四氮唑衍生物,所得产物经IR,NMR鉴定。
2.
Tetrazole derivatives have been extensively used in medicine, and the classic synthetic method needs tens hours at least, and some even to the extent that reach several days.
本文研究了将氰化物与叠氮化合物在微波辐射条件下反应,得到5-取代四氮唑的具体反应条件,合成了四个5-芳香取代的四氮唑衍生物,所得产物经IR,NMR鉴定。
6)  cyano derivatives of tetrazole
腈基四唑衍生物
1.
Full optimizations and single point SCF calculations for seven cyano derivatives of tetrazole are carried out at HF/6 31G * and MP2/6 31G *//H/6 31G * levels respectively.
运用从头计算法对7个腈基四唑衍生物进行了HF/631G水平的几何构型全优化和MP2/631G∥HF/631G水平的SCF计算。
补充资料:1-(5-四唑基)-4-脒基四氨烯水合物
分子式:
分子量:
CAS号:

密度:0.5(表观)
性状:淡黄色结晶粉末
溶解情况:几乎不溶于水和多数普通有机溶剂。
用途:起炸药
制备或来源:可由氨基胍碳酸盐或硫酸盐与亚硝酸钠作用制得。
备注:微吸湿,能被沸水和氢氧化钠溶液分解。猛度低,对撞击和摩擦的敏感度与雷汞相近。


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