Journal
COMPUTATIONAL AND THEORETICAL CHEMISTRY
Volume 1209, Issue -, Pages -Publisher
ELSEVIER
DOI: 10.1016/j.comptc.2022.113607
Keywords
External electric field; Density functional theory; Energetic cocrystals; Nitroimidazoles
Categories
Funding
- Natural Science Foundation of the Jiangsu Higher Education Institutions of China [20KJB620001]
- National Natural Science Foundation of China [11702129]
Ask authors/readers for more resources
This study investigates the influence of external electric field on the sensitivity of energetic cocrystal materials. The results show that as the positive electric field increases, the sensitivity of the energetic cocrystals tends to be higher.
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-hexa-nitro-2, 4,6,8,10,12- hexaazaisowuttzitane/1,4-dinitroimidazole (CL-20/1,4-DNI), 2,4, 6,8,10,12-hexanitm-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 (E BDE ) of selected N-NO2 trigger bonds, frontier molecular orbitals, electrostatic potentials (ESPs) and nitro group charges (Q(N)(O2)) 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 E-BDE 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.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available