Looking for High Energy Density Molecules in the Nitro-substituted Derivatives of Pyridazine  

作　　者：LI Bu-Tong LI Lu-Lin HE Jia-Xin 李歩通;李璐琳;何嘉欣(School of Chemistry and Materials Science,Guizhou Education University,Guiyang 550018,China)

机构地区：[1]School of Chemistry and Materials Science,Guizhou Education University,Guiyang 550018,China

出　　处：《Chinese Journal of Structural Chemistry》2020年第5期849-854,共6页结构化学（英文）

基　　金：supported by the Foundation of Natural Science of Guizhou Education University(No.14BS017)。

摘　　要：A series of derivatives of pyridazine were designed through substituting hydrogens on the pyridazine ring with nitro groups.To explore the thermal stability of the title molecules,heats of formation,bond dissociation energies,and bond orders were calculated at the B3PW91/6-311+G(d,p)level.To confirm the potential usage as high energy density compounds,the detonation pressure and detonation velocity were predicted by using the empirical Kamlet-Jacobs(K-J)equation.Based on our calculated results,both thermal and kinetic stabilities of the title molecules are confirmed with good detonation characters.Especially,3,4,5-trinitropyridazide and 3,4,6-trinitropyridazide represent excellent detonation parameters better than 1,3,5-trinitro-1,3,5-triazacyclohexane(RDX)and are screened out as potential high energy density compounds.

关 键 词：quantum chemistry high energy density compounds density functional theory Kamlet-Jacobs equation 

分 类 号：TQ560.1[化学工程—炸药化工]