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Regulation of external electric field on sensitivity of ICM energetic materials

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Abstract

Context

[2,2′-Bi(1,3,4-oxadiazole)]-5,5′-dinitramide (ICM-101), 2,4,6-triamino-5-nitropyrimidine-1,3-dioxide (ICM-102), and 6-nitro-7-azido-pyrazol[3,4-d][1,2,3]triazine-2-oxide (ICM-103) are excellent China-made explosives, but their performance under external electric fields (EEF) has never been explored, especially sensitivity. To study the induction effect of EEF on it, the chemical reactivity, electron localization function (ELF), spectrum, and other parameters were calculated by density functional theory. The results show that the increasing EEF can weaken the △EHOMO-LUMO (△EHOMO-LUMO = EHOMO-ELUMO) materials, making the stability worse and the sensitivity higher. The proportion of the positive electrostatic surface potential area is also smaller under the increasing EEF, indicating that ICM molecules are becoming more and more unstable. The ELF and localized orbital locator (LOL) decrease with the increase of EEF strength, which suggests that the trigger bond length increases, the EBDE decreases, and the molecular sensitivity increases. When the intensity of EEF increases, the absorption peak of the molecular spectrum gradually redshifts, and even a weak new absorption peak appears, indicating that the color of the material may change. Finally, EEF strength affects electron density, nitro charge, and chemical reactivity parameters.

Methods

Gaussian 16 software was used for calculation. The calculation levels are B3LYP/6-311G+ (d, p) and B3LYP/Def2-TZVPP. The optimized structure has a local true minimum energy on the potential energy surface and no imaginary frequency. Multiwfn 3.8 and VMD 1.9.3 were used in this work to analyze the ICM series of energetic material wave functions. The strength range of EEF is 0.000–0.016 a.u., and the increasing gradient is 0.002 a.u.

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We confirm the availability of all the data and materials in this manuscript. The manuscript has full control of all primary data, and the authors agree to allow the journal to review their data if requested.

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Funding

This study was supported by the Natural Science Foundation of Jiangsu Province (NO. BK20220352). We are so grateful to the High-Performance Computing Center of Nanjing Tech University for doing the numerical calculations in this paper on its x-Flex enterprise blade cluster system.

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Authors and Affiliations

  1. College of Safety Science and Engineering, Nanjing Tech University, Nanjing, 210009, China

    Renfa Zhang, Meihua Zhao, Wenxin Xia, Peng Ma & Congming Ma

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  1. Renfa Zhang
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Contributions

The manuscript was written through the contributions of all authors. Renfa Zhang: Software, Data curation, Writing original draft. Meihua Zhao: Formal analysis. Wenxin Xia: Investigation, Validation. Peng Ma: Resources, Project administration. Congming Ma: Conceptualization, Methodology.

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Correspondence to Peng Ma or Congming Ma.

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We allow the journal to review all the data, and we confirm the validity of the results. There are no financial relationships. This work was not published previously and it is not submitted to more than one journal. It is also not split up into several parts to submit. No data have been fabricated or manipulated.

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Zhang, R., Zhao, M., Xia, W. et al. Regulation of external electric field on sensitivity of ICM energetic materials. J Mol Model 29, 62 (2023). https://doi.org/10.1007/s00894-023-05452-4

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