The nitro-substituted derivatives of guanine are designed and calculated to explore novel high energy density materials.To explore the thermal stability of title molecules,the heat of formation(HOF),bond dissociation ...The nitro-substituted derivatives of guanine are designed and calculated to explore novel high energy density materials.To explore the thermal stability of title molecules,the heat of formation(HOF),bond dissociation energy(BDE),and bond order of the trigger bond are calculated.To predict the possibility used as high energy density compounds,the detonation pressure(P),detonation velocity(D),explosive heat(Q),and crystal density(ρ)are calculated by using the classical Kamlet-Jacobs(K-J)equation.Based on our calculations,E(D=8.93 km/s,P=37.21 GPa)is confirmed as the potential high energy density compound.展开更多
基金supported by the Natural Science Foundation of Guizhou Province(Nos.QKHPTRC[2018]5778-09 and QKHJC[2020]1Y038)the Natural Science Foundation of Guizhou Education University(Nos.14BS017 and 2019ZD001)。
文摘The nitro-substituted derivatives of guanine are designed and calculated to explore novel high energy density materials.To explore the thermal stability of title molecules,the heat of formation(HOF),bond dissociation energy(BDE),and bond order of the trigger bond are calculated.To predict the possibility used as high energy density compounds,the detonation pressure(P),detonation velocity(D),explosive heat(Q),and crystal density(ρ)are calculated by using the classical Kamlet-Jacobs(K-J)equation.Based on our calculations,E(D=8.93 km/s,P=37.21 GPa)is confirmed as the potential high energy density compound.
