AM1方法研究二硝基重氮酚异构化及热消除反应

Studies on Isomerization and Thermal Eliminaton of Dinitrodiazophenol Using AM1 Met Method

ＡＭ１方法研究二硝基重氮酚异构化及热消除反应李永红，王，洪三国肖鹤鸣（江西师范大学化学系，南昌，３３００２７）（南京理工大学化学系）关键词二硝基重氮酚，异构化，热消除，过渡态二硝基重氮酚（ＤＤＮＰ）具有良好的性能，是重要的起爆炸药［１］．迄今为止，对...

he isomerization and thermal elimination of dinitrodiazophenol (DDNP)were investigated by using the AM1 method.The resuIts showed that the quinoid isomer is more stable than cyclic isomer; the activation energy of the isomerization(quinoid isomer→cyclic isomer)is 181.506 kJ/mol; the activation energies of eliminating NO2 on atom C(6)and C(4) of quinoid isomer are 120.361 kJ/mol and 130.273 kJ/mol,respectively; and those ofcyclic isomers are 131. 808 and 122. 708 kJ/mol,respectively.