Citation: Bu-Tong LI, Lu-Lin LI, Ju PENG. Theoretical Exploration about the Detonation Performance and Thermal Stability of the Nitro-substituted Derivatives of Guanine[J]. Chinese Journal of Structural Chemistry, ;2021, 40(4): 409-414. doi: 10.14102/j.cnki.0254-5861.2011-2954 shu

Theoretical Exploration about the Detonation Performance and Thermal Stability of the Nitro-substituted Derivatives of Guanine

School of Chemistry and Materials Science, Guizhou Education University, Guiyang 550018, China

Corresponding author: Bu-Tong LI, libutong@hotmail.com Lu-Lin LI, lulin.li@outlook.com
Received Date: 5 August 2020
Accepted Date: 28 September 2020

Fund Project: the Natural Science Foundation of Guizhou Province QKHPTRC[2018]5778-09the Natural Science Foundation of Guizhou Province QKHJC[2020] 1Y038the Natural Science Foundation of Guizhou Education University 14BS017the Natural Science Foundation of Guizhou Education University 2019ZD001

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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.
- high energy density compounds,
- Kamlet-Jacobs equation,
- density function theory,
- guanine derivatives
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