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Journals / Süleyman Demirel Üniversitesi Fen Edebiyat Fakültesi Fen Dergisi / 2021 / Cilt: 16 - Sayı: 2

Synthesis, Characterization, Thermokinetic Analysis and Energetic Performance Properties of New Generation Energetic 1 (3-chlorophenyl) -1H- tetrazole

Yeni Nesil Enerjik 1(3-klorofenil)-1H-tetrazol'ün Sentezi, Karakterizasyonu, Termokinetik Analizi ve Enerjik Performans Özellikleri

Nilgün ŞEN
Sinecan BOZKUŞ
Bayram YÜKSEL
Kübra GÜRPINAR
Yaprak GÜRSOY
Ertan ŞAHİN
Orhan ATAKOL
Pages
468–489
Publication Date
2021-11-25
DOI
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AI Summary & Key Takeaways

AI Insight
⚡ TL;DR(Too Long; Didn't Read)

Hirshfeld surfaces and associated fingerprint plots of the compound were calculated using the Crystal Explorer 17 program and the results indicated that the structures are stabilized by C...C (% 8.6), C...H (% 4.6), N...H (% 19.4), N...N (% 19.4), Cl...H (% 12.7) and H...H (% 12.5) intermolecular interactions.

📌 3 Key Takeaways

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Objective & Hypothesis:1 (3-chlorophenyl)-1H-tetrazole, Nitrogen-rich and new generation environmentally friendly, was synthesized and characterized via single crystal X-ray diffraction, 1H-NMR, Infrared spectroscopy, Differential scanning calorimetry techniques.
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Key Findings & Data:Hirshfeld surfaces and associated fingerprint plots of the compound were calculated using the Crystal Explorer 17 program and the results indicated that the structures are stabilized by C...C (% 8.6), C...H (% 4.6), N...H (% 19.4), N...N (% 19.4), Cl...H (% 12.7) and H...H (% 12.5) intermolecular interactions.
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Conclusion & Impact:These results highlight an important consideration in the design of future alternative new generation energetic materials.
🔬Design:Research Article
📍Scope:Comprehensive Sample
⚙️Variables:Enerjik madde · 1(3-klorofenil)-1Htetrazol · Ternokinetik analiz

Abstract

1 (3-chlorophenyl)-1H-tetrazole, Nitrogen-rich and new generation environmentally friendly, was synthesized and characterized via single crystal X-ray diffraction, 1H-NMR, Infrared spectroscopy, Differential scanning calorimetry techniques. Hirshfeld surfaces and associated fingerprint plots of the compound were calculated using the Crystal Explorer 17 program and the results indicated that the structures are stabilized by C...C (% 8.6), C...H (% 4.6), N...H (% 19.4), N...N (% 19.4), Cl...H (% 12.7) and H...H (% 12.5) intermolecular interactions. Considering mass loss, theoretical calculations and thermo-kinetic analysis, measured heat in the DSC device, 1 (3-chlorophenyl)-1H- tetrazole was decomposed by an exothermic reaction and the most likely thermal decomposition products were 3-chlorophenyl radical and tetrazole radical. Using the EXPLO5 V6.03 program, the detonation velocity was calculated as 4409 m/s, the explosion pressure as 5.4 GPa and the oxygen balance as -141.742. With the new energetic nitrogen-rich work obtained, important physical and chemical properties such as crystal density, oxygen balance, melting point, decomposition temperature, thermos-kinetic analysis, explosion performance (velocity, pressure) have been determined. These results highlight an important consideration in the design of future alternative new generation energetic materials.

Özet

Azotça zengin, yeni nesil çevre dostu 1(3-klorofenil)-1H-tetrazol maddesi sentezlenmiş ve yapısı Tek kristal X- ışını kırınımı, 1H-NMR, Kızılötesi spektroskopisi, Diferansiyel Taramalı Kalorimetre ile karakterize edilmiştir. Crystal Explorer 17 programı kullanılarak hesaplanan 1(3-klorofenil)-1H-tetrazol kristalinin Hirshfeld yüzey analizi sonucunda moleküller arası etkileşimlerinin C...C (% 8.6), C...H (% 4.6), N...H (% 19.4), N...N (% 19.4), Cl...H (% 12.7) ve H...H (% 12.5) atomları arasında olduğu görülmüştür. Kütle kaybı, teorik hesaplamalar ve DSC cihazında ölçülen ısı dikkate alınarak termokinetik analizi yapıldığında maddenin ekzotermik bir tepkimeyle termal olarak bozunduğu ve en olası termal parçalanma ürünlerinin 3-klorofenil radikali ve tetrazol radikali olduğu belirlenmiştir. EXPLO5 V6.03 programı kullanılarak patlama hızı 4409 m/s, patlama basıncı 5.4 GPa ve oksijen dengesi -141.742 olarak hesaplanmıştır. Yapılan bu yeni azotça zengin enerjik madde çalışması ile maddenin kristal yoğunluğu, oksijen dengesi, erime noktası, ayrışma sıcaklığı, termokinetik analizi, patlama performansı (hız, basınç) gibi önemli fiziksel ve kimyasal özellikleri belirlenmiştir. Tasarlan yeni nesil enerjik madde çevre dostu maddelere alternatif bir enerjik madde örneği sunmaktadır. Bu sonuçlar, gelecekteki yeni nesil enerjik materyallerin tasarımında önemli bir hususu vurgulamaktadır.

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Cite This Article

ŞEN, N., BOZKUŞ, S., YÜKSEL, B., GÜRPINAR, K., GÜRSOY, Y., ŞAHİN, E., ATAKOL, O. (2021). Synthesis, Characterization, Thermokinetic Analysis and Energetic Performance Properties of New Generation Energetic 1 (3-chlorophenyl) -1H- tetrazole. Süleyman Demirel Üniversitesi Fen Edebiyat Fakültesi Fen Dergisi, Cilt: 16 - Sayı: 2, 468–489. https://ajindex.com/articles/701912

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References (15)

  1. A. Becuwe, A. Delclos,“Low‐sensitivity explosive compounds for low vulnerability warheads.”, Propell. Explos. Pyrotech., 18(1), 1-10, 1993
  2. A. Zhurova, V. V. Zhurov and A. A. Pinkerton, “ Structure and Bonding in β-HMX-Characterization of a Trans-Annular N.N Interaction.”, JACS, 129(45), 13887-13893, 2007
  3. H. Östmark, S. Wallin, and P. Goede,” High energy density materials (HEDM): overview, theory and synthetic efforts at FOI.”, CEJEM, 4(1-2), 83-108, 2007
  4. T. Klapötke, C. Janiak, and R. Alsfasser, Moderne Anorganische Chemie, Berlin:Walter de Gruyter, 2007
  5. R. P. Singh, R. D. Verma, D. T. Meshri, J. N. M. Shreeve, “Energetic nitrogen-rich salts and ionic liquids.” Angew. Chem., 45(22), 3584-3601, 2006
  6. T. M. Klapötke, “New nitrogen-rich high explosives”, High Energy Density Materials, Springer, Berlin: Heidelberg,, 85-121, 2007
  7. N. Şen, “Characterization and properties of a new energetic co-crystal composed of trinitrotoluene and 2,6-diaminotoluene”, J. Mol. Struct. 1179, 2019
  8. N. Şen, “A 1:1 energetic co-crystal formed between trinitrotoluene and 2,3- diaminotoluene”, Mac. J. Chem Chem. Eng. 37, 2018
  9. S.I. Bozkus, K.S. Hope, B. Yüksel, N. Atҫeken, H. Nazır, O. Atakol, N. Şen,” Characterization and properties of a novel energetic co-crystal formed between 2,4,6-trinitrophenol and 9-bromoanthracene”, J. Mol. Struct., 1179, 2019
  10. N. Şen, H. Nazır, N. Atҫeken, K.S. Hope, N. Acar, O. Atakol, “Synthesis, characterisation and energetic performance of insensitive energetic salts formed between picric acid and 2,3-diaminotoluene, 2,4-diaminotoluene”, J. Mol. Struct., 1205, 2020
  11. S. Konar, A.A.L. Michalchuk, N. Şen, C.L. Bull, C.A. Morrison, C.R. Pulham, “Highpressure study of two polymorphs of 2, 4, 6-trinitrotoluene using neutron powder diffraction and density functional theory methods”, J. Phys. Chem., C 123,2019
  12. M. Jaidann, S. Roy, H. Abou-Rachid and L. S. Lussier, “A DFT theoretical study of heats of formation and detonation properties of nitrogen-rich explosives”, J. Hazard. Mater., 176(1-3), 165-173, 2010
  13. T. Clark, M. Hennemann, J. S. Murray, P. Politzer, “ Halogen bonding: the σ-hole”, J. Mol. Model, 13, 291-296, 2007
  14. M. B. Talawar, R. Siyabalan, T. Mukundan, H. Muthurajan, A.K. Sikder, B.R. Gandhe, A. Rao, “ Environmentally compatible next generation green energetic materials (GEMs)”,. Journal of Hazardous Materials, 151(2-3), 289-305, 2008
  15. G. Steinhauser, and T.M. Klapötke, ““Gree