Journal Title
Title of Journal: Struct Chem
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Abbravation: Structural Chemistry
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Authors: Vikas D Ghule S Radhakrishnan Pandurang M Jadhav
Publish Date: 2011/02/19
Volume: 22, Issue: 4, Pages: 775-782
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/631G 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/631G 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 HEMsAuthors thank University of Hyderabad Hyderabad and HEMRL Pune for providing necessary facilities for the research work We thank Prof M Durga Prasad School of chemistry University of Hyderabad Hyderabad for their constant support The author V D Ghule thanks ACRHEM University of Hyderabad for financial support
Keywords:
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