Computational study on energetic properties of nitro derivatives of furan substituted azoles |
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Authors: | Email author" target="_blank">Vikas?D?GhuleEmail author Dharavath?Srinivas S?Radhakrishnan Pandurang?M?Jadhav Surya?P?Tewari |
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Institution: | (1) Advanced Centre of Research in High Energy Materials (ACRHEM), University of Hyderabad, Hyderabad, 500 046, India;(2) High Energy Materials Research Laboratory (HEMRL), Pune, 411 021, India |
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Abstract: | Density functional theory has been used to investigate geometries, heats of formation (HOFs), C-NO2 bond dissociation energies (BDEs), and relative energetic properties of nitro derivatives of azole substituted furan. HOFs for a series of molecules were calculated by using density functional theory (DFT) and Møller–Plesset (MP2) methods. The density is predicted using crystal packing calculations; all the designed compounds show density above 1.71 g/cm3. The calculated detonation velocities and detonation pressures indicate that the nitro group is very helpful for enhancing the detonation performance for the designed compounds. Thermal stabilities have been evaluated from the bond dissociation energies. Charge on the nitro group was used to assess the impact sensitivity in this study. According to the results of the calculations, tri- and tetra-nitro substituted derivatives reveal high performance with better thermal stability. |
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