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Theoretical study of a series of 1,2-diazete based trinitromethyl derivatives as potential energetic compounds

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Abstract

Context

Explosive properties of novel potential high energy density materials of a series of 1,2-diazete-based molecules with trinitromethyl functional group were investigated computationally. All the sixty seven molecules were optimised to obtain their molecular geometries and electronic structures. Electrostatic potential analysis was also carried out in the determination of different parameters. The calculations indicate that the majority of the compounds have high positive heat of formations, high density and good detonation performance greater than that of traditional energetic materials like RDX and HMX. They are also having comparable values of impact sensitivity. These features promise their potential to be used as energetic materials for future applications. Most of the designed molecules are having high positive oxygen balance values so that the study of these molecules can also be extended as potential candidates for oxidisers in solid propellants.

Methods

Optimisation and vibrational frequency analysis of the studied molecules were done with density functional theory using B3LYP/aug-cc-pVDZ as the basis set to zero imaginary frequencies using Gaussian 09. Electrostatic potential analysis were carried using the Multiwfn program.

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No datasets were generated or analysed during the current study.

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Acknowledgements

RA thanks Dr. Fasila P. M, Assistant Professor of the Department of PG Studies and Research in Chemistry, Sir Syed College, in Taliparamba for her wholehearted help for the completion of this work.

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Authors and Affiliations

  1. Department of Chemistry, Payyanur College, Edat, Payyanur, Kannur, Kerala, 670327, India

    Rahana Ameen

  2. Department of Chemistry, Sir Syed College, Taliparamba, Karimbam, Kannur, Kerala, 670142, India

    Rahana Ameen

  3. Department of Chemistry, Kannur University, Swami Anandatheertha Campus, Edat, Payyanur, Kerala, 670327, India

    A. R. Biju

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  1. Rahana Ameen
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ARB: designing of work, revised draft and approved. RA drafted the work.

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Correspondence to A. R. Biju.

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Ameen, R., Biju, A.R. Theoretical study of a series of 1,2-diazete based trinitromethyl derivatives as potential energetic compounds. J Mol Model 30, 178 (2024). https://doi.org/10.1007/s00894-024-05971-8

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