唑

Physical chemistry ; energetic materials ; theoretical study ; derivative of pyrazolo pyrazole ; structure and property ; detonation performance

物理化学；含能材料；理论研究；吡唑基[4； 3-c]吡唑环体系衍生物；结构和性质；爆轰性能

For 9 pyrazole compounds,their geometry and electronic structures were analyzed by means of natural bond orbital theory;their reactivity was analyzed by electrostatic potential distributions,heats of formation and Bader density were also calculated.

在最稳定几何构型基础上，基于自然键轨道理论，分析了稳定结构的成键情况和吡唑环上的共轭性；用静电势图分析了吡唑化合物的反应性；理论估算了9种化合物的标准气态生成热和Bader密度；最后采用VLW方程计算了这些化合物的爆速、爆压。

For 9 pyrazole compounds, their geometry and electronic structures were analyzed by means of natural bond orbital theory; their reactivity was analyzed by electrostatic potential distributions, heats of formation and Bader density were also calculated. After that, detonation velocities and Chapman-Jouguet pressures of these compounds were given by means of VLW equation.

在最稳定几何构型基础上，基于自然键轨道理论，分析了稳定结构的成键情况和吡唑环上的共轭性；用静电势图分析了吡唑化合物的反应性；理论估算了9种化合物的标准气态生成热和Bader密度；最后采用VLW方程计算了这些化合物的爆速、爆压。

However, three isomers are obtained when [3(5)-〓-5(3)-MeS]pyrazole or[3(5)--5(3)-MeS]pyrazole reacts with 〓 in the same conditionpossibly owing to the influence of both the steric and electronic factors.

通过配体与〓的光化学反应，首次分离得到了不对称取代的双吡唑烷VIB金属配合物，但3位取代基的立体位阻减弱了双吡唑烷与〓的反应。

The results show thatthe substitutions containing sulfur atom in the pyrazole ring remarkably affectthe steric and electronic properties of the pyrazole ligands.

因此，我们研究了吡唑环上带上S原子取代基对形成双吡唑烷配体及其与VIB金属羰基配合物的光化学反应的影响。

The results indicate that the introduction of bulky groups into the pyrazoline ring increases the glass transition temperature of the compounds and changes the luminescent mechanism of the compounds.

结果表明，在吡唑啉化合物的5位引入稠环取代基提高了吡唑啉化合物的熔点；同时，5位取代基的电位性质还影响着化合物的发光行为。

Diphenyl-5-pyrenyl-2-pyrazoline shows the emission characteristics of pyrene in solution or the emission characteristics of pyrazoline in films and bulk crystals.

但是，DPP超微粒则表现出了分别出自于芘坏386 nm、吡唑啉环465 nm和分子之间的吡唑啉坏-芘环电荷转移激子570 nm的三重发射，而且各自对应各自的激发光谱，即三重发射的光通道互不干涉。

Two novel pyrazolone derivatives 2-ethylamino-6H-5-(1-phenyl-3-methyl/phenyl-5-pyrazolone-4-ylene)-1,3,4-thiadiazine (PMCP-ETSC/DPCP-ETSC) containing NNS six-membered heterocycles were synthesized by the condensation reaction of 1-phenyl-3-methyl/phenyl-4-chloroacetyl-pyrazolone-5 with 4-ethyithiosemicarbazide. The title compounds were characterized by elemental analysis, IR, 1H NMR, 13C NMR and single-crystal X-ray diffraction.

利用1-苯基－3-甲基／苯基－4-氯乙酰基－吡唑啉酮－5与4-乙基氨基硫脲发生缩合反应，生成了2个新的双杂环化合物2-乙氨基－6H-5-（1-苯基－3-甲基／苯基－5-吡唑啉酮－4-基）－1，3，4-噻二嗪(PMCP-ETSC/DPCP-ETSC)，并对其进行元素分析、红外光谱、核磁共振表征和晶体结构分析。

With NMR and DFT methods, the Michael additions of alkynyl Fischer carbene complex with a series of substituted pyrazoles as nucleophiles were also studied. All reactions follow the same three-step pathway mechanism described above. Substituents on 3-, 4- and 5- positions of the pyrazolyl ring affect the reaction in the steric and electronic manners, even to change the rate-determining step.

一系列取代吡唑与1-炔基Fischer卡宾化合物的Michael加成反应都遵循前面提出的三步机理，其中吡唑的3-， 4-， 5-位分别从电子效应和立体效应方面不同程度地影响着反应的进行，甚至改变反应的决速步骤。

On the basis of these principles and requirements,in this paper,a new modifier has been synthesized from pyromellitic dianhydride and thiosemicarbazide by the nucleophilic addition of anhydride,the cyclization of acyl thiosemicarbazide in alkaline solution,and the N-hydroxymethylation of the triazole-thione.

本文根据这一思路，以均苯四甲酸二酐和氨基硫脲为起始原料，通过酸酐的亲核加成反应、酰氨基硫脲的碱性环化反应、三唑硫酮环的N-羟甲基化反应合成出了一种新的N-羟甲基三唑硫酮酸改性剂。

And Pharaoh spoke to Joseph, saying, Your father and your brothers have come to you.

47：5 法老对约瑟说，你父亲和你弟兄们到你这里来了。

Additionally, the approximate flattening of surface strip using lines linking midpoints on perpendicular lines between geodesic curves and the unconditional extreme value method are discussed.

提出了用测地线方程、曲面上两点间短程线来计算膜结构曲面测地线的方法，同时，采用测地线间垂线的中点连线和用无约束极值法进行空间条状曲面近似展开的分析。