TY - JOUR
T1 - Density functional theory study of CL-20/Nitroimidazoles energetic cocrystals in an external electric field
AU - Xu, Xiaosong
AU - Zhang, Renfa
AU - Xia, Wenxin
AU - Ma, Peng
AU - Ma, Congming
AU - Pan, Yong
AU - Jiang, Juncheng
N1 - Publisher Copyright:
© 2022 Elsevier B.V.
PY - 2022/3
Y1 - 2022/3
N2 - The external electric field (EEF) has a significant influence on the sensitivity of the energetic cocrystal materials. In order to find out the relationship between the EEF and sensitivity of energetic cocrystals 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane/1,4-dinitroimidazole (CL-20/1,4-DNI), 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane/1-methyl-2,4-dinitro-1H-imidazole (CL-20/2,4-MDNI) and 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane/1-methyl-4,5-dinitro-1H-imidazole (CL-20/4,5-MDNI). In this work, density functional theory (DFT) at B3LYP-D3/6–311 + G(d,p) and M062X-D3/ma-def2 TZVPP levels were employed to calculate the bond dissociation energies (EBDE) of selected N-NO2 trigger bonds, frontier molecular orbitals, electrostatic potentials (ESPs) and nitro group charges (QNO2) under different EEF. The results show that as the positive electric field increases, the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) energy gap and EBDE become smaller, and the local positive ESPs becomes larger so that the energetic cocrystals tends to have higher sensitivity. In addition, the linear fitting results show that the trigger bond length and nitro group charge changes are closely related to the EEF.
AB - The external electric field (EEF) has a significant influence on the sensitivity of the energetic cocrystal materials. In order to find out the relationship between the EEF and sensitivity of energetic cocrystals 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane/1,4-dinitroimidazole (CL-20/1,4-DNI), 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane/1-methyl-2,4-dinitro-1H-imidazole (CL-20/2,4-MDNI) and 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane/1-methyl-4,5-dinitro-1H-imidazole (CL-20/4,5-MDNI). In this work, density functional theory (DFT) at B3LYP-D3/6–311 + G(d,p) and M062X-D3/ma-def2 TZVPP levels were employed to calculate the bond dissociation energies (EBDE) of selected N-NO2 trigger bonds, frontier molecular orbitals, electrostatic potentials (ESPs) and nitro group charges (QNO2) under different EEF. The results show that as the positive electric field increases, the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) energy gap and EBDE become smaller, and the local positive ESPs becomes larger so that the energetic cocrystals tends to have higher sensitivity. In addition, the linear fitting results show that the trigger bond length and nitro group charge changes are closely related to the EEF.
KW - Density functional theory
KW - Energetic cocrystals
KW - External electric field
KW - Nitroimidazoles
UR - http://www.scopus.com/inward/record.url?scp=85123736193&partnerID=8YFLogxK
U2 - 10.1016/j.comptc.2022.113607
DO - 10.1016/j.comptc.2022.113607
M3 - 文章
AN - SCOPUS:85123736193
SN - 2210-271X
VL - 1209
JO - Computational and Theoretical Chemistry
JF - Computational and Theoretical Chemistry
M1 - 113607
ER -