Computational studies on tetrazole derivatives as potential high energy materials |
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Authors: | Vikas D Ghule S Radhakrishnan Pandurang M Jadhav |
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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: | The tetrazole is an important functionality of the most of energetic materials due to 80% nitrogen content, stability, and
high enthalpy of formation. The present structure–property relationship study focuses on the optimized geometries of tetrazole
derivatives obtained from density functional theory (DFT) calculations at B3LYP/6-31G* levels. The heat of formation (HOF)
of tetrazole derivatives have been calculated by designing the appropriate isodesmic reactions. The increase in nitro groups
on azole rings shows the remarkable increase in HOF. Density has been predicted by using CVFF force field. Increase in the
nitro group increases the density. Detonation properties of the designed compounds were evaluated by using the Kamlet–Jacobs
equation based on predicted densities and HOFs. Designed tetrazole derivatives show detonation velocity (D) over 8 km/s and detonation pressure (P) of about 32 GPa. Thermal stability was evaluated via bond dissociation energies (BDE) of the weakest C–NO2 bond at B3LYP/6-31G* level. Charge on the nitro group has been used to assess the sensitivity correlation. Overall, the study
implies that designed compounds of this series are found to be stable and expected to be the novel candidates of high energy
materials (HEMs). |
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