Skip to main content
SpringerLink
Log in

TDDFT calculations of the PETN’s ultraviolet absorption spectrum under the electric field loading

  • Original Paper
  • Published:
Journal of Molecular Modeling Aims and scope Submit manuscript

Abstract

Context

The UV(ultraviolet) absorption spectrum of PETN under different electric field loading directions(X, Y, and Z) with the value of strength range from 0.001 a.u. to 0.006 a.u. was calculated with the TDDFT(Time-dependent density functional) in this work. With the increase of electric field strength, the absorbance of PETN in the ultraviolet band decreases. To explain the action mechanism of the electric field on PETN UV(ultraviolet) absorption spectrum, we analyzed and counted the contribution rate, oscillator strength, and vertical excitation energy of the main excitation process whose contribution rate to the UV absorption spectrum is greater than 10%. The contribution of PETN to the UV spectrum in all directions without an electric field was also listed to investigate the anisotropy of PETN in the excitation process under an electric field. The hole-electron analysis showed that the electric field will enhance the charge transfer characteristics in the excitation process of PETN. To investigate the anisotropy of the response under different electric field application directions, the contribution of the UV absorption spectrum in different directions was studied.

Methods

Optimization and TDDFT calculation were performed at the level of M06-2X/def2-TZVP and PBE0/def2-TZVP respectively, with Gaussian09 program. The hole-electron analysis and UV absorption spectrum plotting were performed with Multiwfn3.8.

This is a preview of subscription content, log in via an institution to check access.

Access this article

Log in via an institution

Price excludes VAT (USA)
Tax calculation will be finalised during checkout.

Instant access to the full article PDF.

Institutional subscriptions

Fig. 1
Fig. 2
Fig. 3
Fig. 4
Fig. 5
Fig. 6
Fig. 7

Similar content being viewed by others

Data availability

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.

References

  1. Dong HS, Zhou FF (1989) Performance of high explosives and correlates. Science Press, Beijing

    Google Scholar 

  2. Bai WC, Qin WZ, Tang D et al (2021) Constructing interparticle hotspots through cracking silver nanoplates for laser initiation of explosives. Opt Laser Technol 139:106989. https://doi.org/10.1016/j.optlastec.2021.106989

    Article  CAS  Google Scholar 

  3. Kolesov VI, Konovalov AN, Manakhova ES et al (2020) Time delay of initiation of some primary explosives and initiating mixtures when exposed to continuous IR laser radiation. Propell Explos Pyrot 45:1745–1754. https://doi.org/10.1002/prep.202000128

    Article  CAS  Google Scholar 

  4. Zybin SZ, Goddard WA III, Xu P et al (2010) Thompson AP (2010) Physical mechanism of anisotropic sensitivity in pentaerythritol tetranitrate from compressive-shear reaction dynamics simulations. Appl Phys Lett 96:081918. https://doi.org/10.1063/1.3323103

    Article  CAS  Google Scholar 

  5. Chepak-Gizbrekht MV, Knyazeva AG (2022) Critical conditions for laser initiation of a chemical reaction in thin layer placed on substrate. Surf Interfaces 32:102107. https://doi.org/10.1016/j.surfin.2022.102107

    Article  CAS  Google Scholar 

  6. Kostarev VA, Kotkovskii GE, Chistyakov AA et al (2022) Detection of explosives in vapor phase by field asymmetric ion mobility spectrometry with dopant-assisted laser ionization. Talanta 245:123414. https://doi.org/10.1016/j.talanta.2022.123414

    Article  CAS  Google Scholar 

  7. Vedernikov YN, Fedotov SA, Smirnov AV et al (2022) Synthesis of high-energy materials modified with nanoscale carbon and investigation of their sensitivity to laser radiation. Russ J Gen Chem 92:1137–1142. https://doi.org/10.1016/10.1134/S1070363222060275

    Article  CAS  Google Scholar 

  8. Li HD, Jia RL, Wang Y (2022) p-Pyridine BODIPY-based fluorescence probe for highly sensitive and selective detection of picric acid. Spectrochim Acta A 228:117793. https://doi.org/10.1016/j.saa.2019.117793

    Article  CAS  Google Scholar 

  9. Tsyshevsky RV, Sharia O, Kuklja MM (2014) Energies of electronic transitions of pentaerythritol tetranitrate molecules and crystals. J Phys Chem C 118:9324–9335. https://doi.org/10.1021/jp500011a

    Article  CAS  Google Scholar 

  10. Aduev BP, Nurmukhametov DR, Nelyubina NV et al (2019) Initiation thresholds and dynamic characteristics of an explosion for thin samples of PETN-Al composites under laser irradiation. Tech Phys + 64:858–864. https://doi.org/10.1021/10.1134/S1063784219060021

    Article  CAS  Google Scholar 

  11. Tazhanov VI, Sdobnov VI, Zinchenko AD et al (2017) Laser initiation of mixtures of PETN and aluminum by a deposit. Combust Explo Shock + 53:724–729. https://doi.org/10.1134/S0010508217060144

    Article  Google Scholar 

  12. Aluker ED, Krechetov AG, Mitrofanov AY et al (2011) Laser initiation of energetic materials: selective photoinitiation regime in pentaerythritol tetra-nitrate. J Phys Chem C 115:6893–6901. https://doi.org/10.1021/jp1089195

    Article  CAS  Google Scholar 

  13. Aduev BP, Nurmukhametov DR, Zvekov AA et al (2016) Laser initiation of PETN-based composites with additives of ultrafine aluminum particles. Combust Explo Shock + 52:713–718. https://doi.org/10.1134/S0010508216060113

    Article  Google Scholar 

  14. Aduev BP, Nurmukhametov DR, Nelyubina NV et al (2016) Laser initiation of compositions based on PETN with submicron coal particles. Combust Explo Shock + 52:593–599. https://doi.org/10.1134/S0010508216050105

    Article  Google Scholar 

  15. Cb Qi, Wang T, Miao S et al (2019) Molecular dynamics research on effect of doping defects on properties of PETN. J Mol Model 25:287. https://doi.org/10.1007/s00894-019-4183-4

    Article  CAS  Google Scholar 

  16. Zhang CY, Ma Y, Jiang DJ (2012) Charge transfer in TATB and HMX under extreme conditions. J Mol Model 18:4831–4841. https://doi.org/10.1007/s00894-012-1484-2

    Article  CAS  Google Scholar 

  17. Liu ZY, Lu T, Chen QX (2020) An sp-hybridized all-carboatomic ring, cyclo[18]carbon: electronic structure, electronic spectrum, and optical nonlinearity. Carbon 165:461–467. https://doi.org/10.1016/j.carbon.2020.05.023

    Article  CAS  Google Scholar 

  18. Jun-qing Y, Zhang GD, Zhang JG et al (2022) New perspectives on the laser initiation for metal tetrazine complexes: a theoretical study. Phys Chem Chem Phys 24:305–312. https://doi.org/10.1039/d1cp02319e

    Article  CAS  Google Scholar 

  19. Liu RZ, Shang FJ, Xiong Y et al (2021) A combined experimental and theoretical investigation of the excited-state dynamics of 2,4,6-trinitrotoluene (TNT) in DMSO solvent. Phys Chem Chem Phys 23:20718–20723. https://doi.org/10.1039/d1cp01782a

    Article  CAS  Google Scholar 

  20. Cady HH, Larson AC (1975) Pentaerythritol tetranitrate II: its crystal structure and transformation to PETN I; an algorithm for refinement of crystal structures with poor data. Acta Crystallogr A B31:1864–1869. https://doi.org/10.1107/S0567740875006383

    Article  CAS  Google Scholar 

  21. Pandeti S, Ameixa J, Khreis JM et al (2019) Decomposition of protonated ronidazole studied by low-energy and high-energy collision-induced dissociation and density functional theory. J Chem Phys 151:164306. https://doi.org/10.1063/1.5118844

    Article  CAS  Google Scholar 

  22. Feketeova L, Postler J, Zavras A et al (2015) Decomposition of nitroimidazole ions: experiment and theory. Phys Chem Chem Phys 17:12598–12607. https://doi.org/10.1039/c5cp01014d

    Article  CAS  Google Scholar 

  23. Feng SB, Yin P, He CL et al (2021) Tunable Dimroth rearrangement of versatile 1,2,3-triazoles towards high-performance energetic materials. J Mater Chem A 9:12291–12298. https://doi.org/10.1039/d1ta00109d

    Article  CAS  Google Scholar 

  24. Bernard YA, Shao YH, Krylov AI (2012) General formulation of spin-flip time-dependent density functional theory using non-collinear kernels: theory, implementation, and benchmarks. J Chem Phys 136:204103. https://doi.org/10.1063/1.4714499

    Article  CAS  Google Scholar 

  25. Parker SM, Rappoport D, Furche F (2018) Quadratic response properties from TDDFT: trials and tribulations. J Chem Theory Comput 14:807–819. https://doi.org/10.1021/acs.jctc.7b01008

    Article  CAS  Google Scholar 

  26. Salem MA, Brown A (2014) Two-photon absorption in fluorescent protein chromophores: TDDFT and CC2 results. J Chem Theory Comput 10:3260–3269. https://doi.org/10.1021/ct500028w

    Article  CAS  Google Scholar 

  27. Quartarolo AD, Sicilia E, Russo N (2009) On the potential use of squaraine derivatives as photosensitizers in photodynamic therapy: a TDDFT and RICC2 survey. J Chem Theory Comput 5:1849–1857. https://doi.org/10.1021/ct900199j

    Article  CAS  Google Scholar 

  28. Frisch MJ, Trucks GW, Schlegel HB et al (2009) Gaussian 09. Revision E.01. Inc., Wallingford CT

  29. Lu T, Chen FW (2021) Multiwfn: a multifunctional wavefunction analyzer. J Comput Chem 33:580–592. https://doi.org/10.1002/jcc.22885

    Article  CAS  Google Scholar 

  30. Hilborn RC (1982) Einstein coefficients, cross sections, f values, dipole moments, and all that. Am J Phys 51:982–987. https://doi.org/10.1119/1.13515

    Article  Google Scholar 

  31. Liu J, Xiong Y, Jiang XH et al (2013) Characteristic wavelength analysis for laser-induced initiation in energetic material. Laser Technology 37:816–819

    CAS  Google Scholar 

Download references

Acknowledgements

The authors are grateful for the financial support from Science and Technology on Applied Physical Chemistry Laboratory, Shaanxi Applied Physics-Chemistry Research Institute.

Author information

Authors and Affiliations

  1. School of Environment and Safety Engineering, North University of China, Taiyuan, 030051, China

    Bao-sen Zhang, Shu-hai Zhang, Rui-jun Gou & Shang-biao Feng

  2. National Key Laboratory of Applied Physics and Chemistry, Xi’an, 710061, Shaanxi, China

    Bao-sen Zhang

  3. School of Chemical Engineering and Technology, North University of China, Taiyuan, 030051, China

    Fu-de Ren

Authors
  1. Bao-sen Zhang
    View author publications

    You can also search for this author in PubMed Google Scholar

  2. Shu-hai Zhang
    View author publications

    You can also search for this author in PubMed Google Scholar

  3. Fu-de Ren
    View author publications

    You can also search for this author in PubMed Google Scholar

  4. Rui-jun Gou
    View author publications

    You can also search for this author in PubMed Google Scholar

  5. Shang-biao Feng
    View author publications

    You can also search for this author in PubMed Google Scholar

Contributions

Bao-sen Zhang: calculation of ESPs and TDDFT; data analysis and curation; writing—original draft.

Shu-hai Zhang: conceptualization; management of scientific research; writing—original draft.

Fu-de Ren, Rui-jun Gou, Shang-biao Feng: data analysis and technical graphics.

Corresponding author

Correspondence to Shu-hai Zhang.

Ethics declarations

Ethical approval

We allow the journal to review all the data, and we confirm the validity of results. There is none of the 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.

Consent for publication

All the authors (Bao-sen Zhang, Shu-hai Zhang, Fu-de Ren, Rui-jun Gou, and Shang-biao Feng) agree to publish the manuscript.

Conflict of interest

The authors declare no competing interests.

Additional information

Publisher's note

Springer Nature remains neutral with regard to jurisdictional claims in published maps and institutional affiliations.

Highlights

• TDDFT calculations under the electric field.

• Anisotropy analysis of PETN.

• Effect of electric field on the excited states of PETN.

Supplementary Information

Below is the link to the electronic supplementary material.

Supplementary file1 (DOCX 19 KB)

Rights and permissions

Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.

Reprints and permissions

About this article

Check for updates. Verify currency and authenticity via CrossMark

Cite this article

Zhang, Bs., Zhang, Sh., Ren, Fd. et al. TDDFT calculations of the PETN’s ultraviolet absorption spectrum under the electric field loading. J Mol Model 29, 39 (2023). https://doi.org/10.1007/s00894-023-05446-2

Download citation

  • Received:

  • Accepted:

  • Published:

  • DOI: https://doi.org/10.1007/s00894-023-05446-2

Keywords

Search

Navigation