NDLI: Molecular design of aminopolynitroazole-based high-energy materials

Content Provider	SpringerLink
Author	Ghule, Vikas D. Srinivas, Dharavath Sarangapani, Radhakrishnan Jadhav, Pandurang M. Tewari, Surya P.
Copyright Year	2011
Abstract	The density functional theory (DFT) was employed to calculate the energetic properties of several aminopolynitroazoles. The calculations were performed to study the effect of amino and nitro substituents on the heats of formation, densities, detonation performances, thermal stabilities, and sensitivity characteristics of azoles. DFT-B3LYP, DFT-B3PW91, and MP2 methods utilizing the basis sets 6-31 G* and 6-311 G (2df, 3p) were adopted to predict HOFs via designed isodesmic reactions. All of the designed aminopolynitroazoles had heats of formation of >220 kJ mol−1. The crystal densities of the aminopolynitroazoles were predicted with the cvff force field. All of the energetic azoles had densities of >1.83 g/cm3. The detonation velocities and pressures were evaluated using the Kamlet–Jacobs equations, utilizing the predicted densities and heats of formation. It was found that aminopolynitroazoles have a detonation velocity of about 9.1 km/s and detonation pressure of 36 GPa. The bond dissociation energies for the C–NO2 and N–NO2 bonds were analyzed to investigate the stabilities of the designed molecules. The charge on the nitro group was used to assess impact sensitivity in the present study. The results obtained imply that the designed molecules are stable and are expected to be candidates for high-energy materials (HEMs).
Starting Page	3013
Ending Page	3020
Page Count	8
File Format	PDF
ISSN	16102940
Journal	Journal of Molecular Modeling
Volume Number	18
Issue Number	7
e-ISSN	09485023
Language	English
Publisher	Springer-Verlag
Publisher Date	2011-12-09
Publisher Place	Berlin, Heidelberg
Access Restriction	Subscribed
Subject Keyword	Density functional theory Nitrogen-rich azoles Heat of formation Density Bond dissociation energy Health Informatics Computer Application in Life Sciences Life Sciences Molecular Medicine Biomedicine general Computer Applications in Chemistry
Content Type	Text
Resource Type	Article
Subject	Inorganic Chemistry Physical and Theoretical Chemistry Organic Chemistry Catalysis Computer Science Applications Computational Theory and Mathematics

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