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对硝基杯[8]芳烃的合成及其与奥克托今的配合 总被引:1,自引:0,他引:1
以对叔丁基苯酚与多聚甲醛为原料合成了对硝基杯[8]芳烃.利用紫外光谱研究了对硝基杯[8]芳烃与奥克托今(HMX)在氯仿中的配合性能.用量子化学半经验AM1和ab initio HF/3-21G方法,分别得到主、客体及其超分子体系几何全优化结构.结果表明,主客体分子形成了1: 1的配合物,标准状况下对硝基杯[8]芳烃与HMX形成超分子体系后较单体能量之和减少60.76 kJ/mol,主客体间可形成氢键.对硝基杯[8]芳烃与HMX超分子体系的稳定常数Kw从288 K的1.138×1012降至408 K时的1.121×105. 相似文献
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N-酰基-L-丝氨酸钠表面活性剂的合成和胶束化热力学性质 总被引:1,自引:0,他引:1
以L-丝氨酸和长链酰氯为原料,合成了3种不同碳链长度(n=8,12,14)的N-酰基-L-丝氨酸。 并以1H NMR、ESI-MS和元素分析对3种目标产物进行了表征。 采用表面张力法研究了N-酰基-L-丝氨酸钠在298、308、318和328 K时水溶液中的聚集行为,确定了临界胶束浓度(cmc)、临界胶束浓度下的最低表面张力(γcmc)、表面饱和吸附量Γmax。 由cmc和温度的关系,应用相分离模型计算了胶束化热力学参数ΔGom、ΔHom和ΔSom。 结果表明,ΔGom<0,ΔHom的绝对值比-TΔSom绝对值小的多,说明胶束化过程为熵驱动过程,随着温度的升高,胶束化过程是熵-焓补偿的过程。 相似文献
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Five fully optimized structures of complexes between aza-calix[6]arene host monomers(Ma~Me) and complexes(a~e) have been obtained at the B3LYP/6-31G(d) level.Natural bond orbital(NBO) analysis was performed to reveal the origin of the interaction.The intermolecular interaction energy was evaluated with basis set superposition error correction(BSSE) and zero point energy correction(ZPEC).The B3LYP/6-31G(d) calculations on the five complexes have shown that the greatest interaction(-13.98 kJ/mol) is found in the complex between HMX and hexa-aza-calix[3]-p-tri-arene[3]-2-amido-1,3,5-tri-azine.The results have indicated that intermolecular interaction energies of aza-calix[6]arenes with substituted group are stronger than those without substituted group,and those with amido are greater than with nitryl.Thus,hexa-azacalix[3]-p-tri-arene[3]-2-amido-1,3,5-tri-azine is rather equal to eliminate HMX from explosive waste water. 相似文献
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A novel compound 3-nitro-4-diazo-5-oxypyrazole was synthesized by the nitration of 4-amino-3,5-dinitropyrazole using nitrification agents of fuming nitric acid and trifluoroacetic anhydride. The compound was purified by column chromatography and characterized by IR, NMR, MS and elemental analysis. Two different single crystals obtained by culturing with ethyl acetate as a solvent were measured by X-ray single-crystal diffractometer. The molecular weight of C_3HN_5O_3 is 155.09 and the two crystals belong to monoclinic system, space groups P21/n and P21/c. For 1: a = 5.5007(2), b = 9.0691(4), c = 11.4158(4) ?, β = 92.710°, V = 568.85 ?~3, Z = 4, Dc = 1.811 g/cm~3, μ = 0.162 mm-1, F(000) = 312 and the final deviation factor is 0.0213. Crystals 1 and 2 have similar unit cell parameters, except that a = 10.1828(12), b = 5.5925(6), c = 10.5574(10) ? and β = 108.330(4)° in crystal 2. The thermal behavior of the compound was studied by TG-DSC and melting endothermic peak and decomposition exothermic peak are at 425.7 and 534.5 K in DSC curve. The activation energy and pre-exponential factor of the exothermic decomposition reaction of the title compound obtained by Kissinger method and Flynn-Wall-Ozawa method are 50.38 k J/mol, 4.59 × 1022 s~(-1) and 55.89 k J/mol. 相似文献
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