Citation: ZHANG Rui-Zhou, LI Xiao-Hong. Theoretical Investigations on the Structure, Density, Thermodynamic and Performance Properties of Bis(2,2-dinitropropyl) formal[J]. Chinese Journal of Structural Chemistry, ;2014, 33(1): 71-78. shu

Theoretical Investigations on the Structure, Density, Thermodynamic and Performance Properties of Bis(2,2-dinitropropyl) formal

ZHANG Rui-Zhou ^a,b ,
LI Xiao-Hong ^a,b

1.
a College of Physics and Engineering, Henan University of Science and Technology, Luoyang 471003, China;
2.
b Luoyang Key Laboratory of Photoelectric Functional Materials, Henan University of Science and Technology, Luoyang 471003, China

Received Date: 13 June 2013
Available Online: 10 October 2013
Fund Project: This project was supported by the National Natural Science Foundation of China (No.U1304111) (No.U1304111)Jiangsu Planned Projects for Postdoctoral Research Funds (No.1201015B) (No.2013M531361)

Density functional method was used to investigate the IR spectrum, heat of formation and thermal stability of a new energetic material bis(2,2-dinitropropyl) formal (BDNPF). The detonation velocity and pressure were evaluated by using the Kamlet-Jacobs equations based on the theoretical density and heat of formation. The bond dissociation energies for the weakest bonds were analyzed to investigate the thermal stability of the title compound. The results show that the C(1)-N(1) bond is predicted to be the trigger bond during pyrolysis. The crystal structure obtained by molecular mechanics belongs to the P2₁ space group, with the lattice parameters to be Z=2, a=11.5254, b=6.2168, c=9.5000 Å and ρ=1.66 g/cm³.
- density functional theory,
- bis(2,2-dinitropropyl) formal,
- detonation properties,
- bond dissociation energy,
- thermodynamic properties
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