【摘要】 基于密度泛函理论(Density Function Theory,DFT),对1,3,5-三氨基-2,4,6-三硝基苯(TATB)相关产物的热力学参数及激发态进行了计算,同时利用高分辨电喷雾质谱(ESI-MS)对辐照后的TATB进行研究。结果表明:由TATB辐解生成含苯并呋咱结构的产物是热力学自发过程,激发态的计算结果表明含苯并呋咱结构产物的紫外吸收峰会发生红移,高分辨电喷雾质谱(ESI-MS)的结果表明TATB在辐照过程中生成了含苯并呋咱结构的产物。结合理论计算与实验结果,确认了TATB的主要辐解产物为含亚硝基苯并呋咱结构的产物,会在600~700 nm产生新的吸收峰,导致TATB的颜色由黄色变为绿色。更多还原

【Abstract】 The thermodynamic parameters and the excited states of radiolysis products of 1,3,5-triamino-2,4,6-trinitrobenzene( TATB) were obtained by density functional theory calculation( DFT). The formation of benzoxadiazol-containing radiolysis products of TATB was found to be a thermodynamically spontaneous process,and the red shift of ultraviolet spectrum for benzoxadiazol-containing radiolysis products was confirmed through excited state calculation. The gamma-ray radiolysis products of TATB were studied by high-resolution electrospray ionization mass spectrometry( ESI-MS). Benzoxadiazol-containing radiolysis products of TATB were identified,which lead to the colour change of TATB. Calculated and experimental results revealed that benzoxadiazol-containing compounds were the main radiolysis products of TATB and a new endothermic peak in 600-700 nm,the reason of TATB colour change.更多还原