Two hexaarylbisimidazoles were prepared from benzil, arylacetates and ammonium acetate after cyclization and oxidation. Their structures were identified by IR spectra and elemental analysis. The photochromic propertie...Two hexaarylbisimidazoles were prepared from benzil, arylacetates and ammonium acetate after cyclization and oxidation. Their structures were identified by IR spectra and elemental analysis. The photochromic properties of the hexaarylbisimidazoles were studied. The absorption spectra of hexaarylbisimidazole in solvents were measured. The decolouration kinetics of the bisimidazoles in dark circumstance was found to be followed through the second order reaction.展开更多
Bisimidazole 2,2′ dialdehydes 2a c or triimidazole 2,2′,2″ trialdehyde 4 have been synthe sized by selective oxidation of bis(hydroxymethyl) diimidazoles 1a c or tri(hydroxymethyl) triimidazole 3 with active mangan...Bisimidazole 2,2′ dialdehydes 2a c or triimidazole 2,2′,2″ trialdehyde 4 have been synthe sized by selective oxidation of bis(hydroxymethyl) diimidazoles 1a c or tri(hydroxymethyl) triimidazole 3 with active manganese dioxide in methanol at room temperature.All new compounds were confirmed by MS, 1HNMR and elemental analysis.展开更多
设计了一种新型高能量密度化合物2,6-双(二硝基亚甲基)-1,3,4,5,7,8-六硝基十二氢二咪唑[4,5-b:4',5'-e]吡嗪(DNNIP)。首先在B3PW91/6-31G++(d,p)水平下对目标分子进行优化,通过键长和键级的比较分析,判断母环的五元环侧链处N—...设计了一种新型高能量密度化合物2,6-双(二硝基亚甲基)-1,3,4,5,7,8-六硝基十二氢二咪唑[4,5-b:4',5'-e]吡嗪(DNNIP)。首先在B3PW91/6-31G++(d,p)水平下对目标分子进行优化,通过键长和键级的比较分析,判断母环的五元环侧链处N—NO2键为分解引发键,其键解离能是96.40 k J/mol;然后,基于静电势改进的蒙特卡洛法推测出该化合物的理论密度为2.07 g/cm3,采用等键反应计算出生成热为1 907.33 k J/mol,并进一步计算出DNNIP的爆速为10.35 km/s,爆压为51.47 GPa,爆轰性能明显优于现有常见含能材料。DNNIP的撞击感度为12 cm,与CL-20接近;能级差为0.158 78 a.u.(4.32 e V),光热稳定性较高,并且通过态密度分析认为硝基是分子中相对敏感位置。展开更多
文摘Two hexaarylbisimidazoles were prepared from benzil, arylacetates and ammonium acetate after cyclization and oxidation. Their structures were identified by IR spectra and elemental analysis. The photochromic properties of the hexaarylbisimidazoles were studied. The absorption spectra of hexaarylbisimidazole in solvents were measured. The decolouration kinetics of the bisimidazoles in dark circumstance was found to be followed through the second order reaction.
文摘Bisimidazole 2,2′ dialdehydes 2a c or triimidazole 2,2′,2″ trialdehyde 4 have been synthe sized by selective oxidation of bis(hydroxymethyl) diimidazoles 1a c or tri(hydroxymethyl) triimidazole 3 with active manganese dioxide in methanol at room temperature.All new compounds were confirmed by MS, 1HNMR and elemental analysis.
文摘设计了一种新型高能量密度化合物2,6-双(二硝基亚甲基)-1,3,4,5,7,8-六硝基十二氢二咪唑[4,5-b:4',5'-e]吡嗪(DNNIP)。首先在B3PW91/6-31G++(d,p)水平下对目标分子进行优化,通过键长和键级的比较分析,判断母环的五元环侧链处N—NO2键为分解引发键,其键解离能是96.40 k J/mol;然后,基于静电势改进的蒙特卡洛法推测出该化合物的理论密度为2.07 g/cm3,采用等键反应计算出生成热为1 907.33 k J/mol,并进一步计算出DNNIP的爆速为10.35 km/s,爆压为51.47 GPa,爆轰性能明显优于现有常见含能材料。DNNIP的撞击感度为12 cm,与CL-20接近;能级差为0.158 78 a.u.(4.32 e V),光热稳定性较高,并且通过态密度分析认为硝基是分子中相对敏感位置。
