【摘要】 采用B3LYP,B3PW91和MP2 3种理论方法优化得到了13种稳定的CN8异构体.对比这些异构体的总能发现分别具有六元杂环结构和平面链状结构的2种异构体是最稳定的结构.进一步计算这2种异构体的生成能和解离掉一个N2的过渡态,发现它们都具有与实验合成的CN12相近的热力学稳定性,并且具有六元杂环结构的异构体展现出更好的动力学稳定性.这些研究结果表明具有六元杂环结构的CN8异构体是可能在实验上合成出来的.更多还原

【Abstract】 Thirteen isomers of CN8 were calculated by using B3 LYP,B3PW91and MP2 theoretical methods.It was found that both isomers with the six-membered heterocyclic and the planar chain-like structures were the most stable structures among all isomers.Furthermore,the calculated formation energies of the most stable two isomers indicated that the most stable two isomers could have similar thermodynamic stabilities to CN12,while investigation on their dissociation into a N2 demonstrated that the six-member heterocyclic isomer exhibited better kinetic stability than the planar chain-like isomer.These results indicate that the isomer with a six-member heterocyclic,as a potential candidate of HEDM,might be synthesized experimentally.更多还原