NDLI: A theoretical prediction of the molecular and electronic structures, thermodynamic properties, and stability of 1,3-diazido-2-methyl-2-nitropropane (DAMNP)

Content Provider	Springer Nature Link
Author	Yang, Junqing Yan, Hua Zhang, Xueli Wang, Guixiang Gong, Xuedong
Copyright Year	2013
Abstract	1,3-Diazido-2-methyl-2-nitropropane (DAMNP) is a newly synthesized azido compound and may be a potential candidate of the plasticizer of propellants. For better understanding its properties, the molecular conformations, electronic structure, IR spectrum, thermodynamic properties, pyrolysis mechanism, and specific impulse (I $_{S}$) were studied using the B3LYP/6-31++G** method of density functional theory (DFT). The electronic structure of DAMNP was analyzed by the natural atomic charges, bond orders, donor–acceptor interactions, and molecular electrostatic potential (MEP). Results show that the main contributions to the highest occupied molecular orbital and the lowest unoccupied molecular orbital are from –N$_{3}$ and –NO$_{2}$, respectively. The most negative area on the MEP locates at the O atoms of –NO$_{2}$, which agrees with the atomic charges distributions. The pyrolysis mechanism was investigated by considering three possible bond dissociations (C–N$_{3}$, C–NO$_{2}$, and N–N$_{2}$). Results show that the pyrolysis of DAMNP starts from the rupture of N–N$_{2}$ finished cooperatively via the H-transfer process to eliminate N$_{2}$. The lowest energy needed for pyrolysis is 165.13 kJ mol$^{−1}$. To verify the reliability of the method, the organic azido compound CH$_{3}$N$_{3}$ was also considered. DAMNP has a slightly higher thermal stability than CH$_{3}$N$_{3}$. However, using DAMNP to replace the plasticizer nitroglycerin of the nitramine modified double-base propellant leads to a decrease in I $_{S}$. Therefore, whether DAMNP can be really used as a plasticizer or not is worth further considerations.
Starting Page	931
Ending Page	940
Page Count	10
File Format	PDF
ISSN	10400400
Journal	Structural Chemistry
Volume Number	25
Issue Number	3
e-ISSN	15729001
Language	English
Publisher	Springer US
Publisher Date	2013-10-31
Publisher Place	Boston
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	DFT DAMNP Electronic structure Thermodynamic properties Stability Specific impulse Computer Applications in Chemistry Physical Chemistry Theoretical and Computational Chemistry
Content Type	Text
Resource Type	Article
Subject	Physical and Theoretical Chemistry Condensed Matter Physics

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