Detonation Parameters of the Pentaerythritol Tetranitrate and Some Structures Descriptors in Different Solvents - Computational Study

Cihat Hilal; Müşerref Önal; Mehmet Erman Mert

doi:10.29130/dubited.896332

EN TR

Detonation Parameters of the Pentaerythritol Tetranitrate and Some Structures Descriptors in Different Solvents - Computational Study

Abstract

Pentaerythritol tetranitrate (PETN, C5H8N4O12) is a relatively stable explosive nitrate ester molecule. It has been widely used in various military and public industrial productions. In this study, the solubility tendency of PETN in different organic solvents was investigated theoretically. Several physicochemical parameters of PETN such as density, detonation pressure, temperature, rate and products of detonation reaction were investigated using the B3LYP functional and basic set of polarization functions (d, p) containing 6-31G**. The obtained results have been compared with the literature values. Furthermore, the stability and reactivity of PETN in acetone, diethyl ether, ethanol, tetrahydrofuran, toluene and methylene chloride were examined. Results revealed toluene is a good solvent to increase the explosive properties of PETN.

Keywords

PETN, Density functional Theory, Organic Solvents

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Details

Primary Language

English

Subjects

Engineering

Journal Section

Research Article

Authors

Cihat Hilal ^*
0000-0002-6966-6711
Türkiye

Müşerref Önal
0000-0002-1540-8389
Türkiye

Mehmet Erman Mert
0000-0002-0114-8707
Türkiye

Publication Date

July 31, 2021

Submission Date

March 13, 2021

Acceptance Date

April 29, 2021

Published in Issue

Year 2021 Volume: 9 Number: 4

DOI

https://doi.org/10.29130/dubited.896332

IZ

https://izlik.org/JA97KT43RS

APA

Hilal, C., Önal, M., & Mert, M. E. (2021). Detonation Parameters of the Pentaerythritol Tetranitrate and Some Structures Descriptors in Different Solvents - Computational Study. Duzce University Journal of Science and Technology, 9(4), 1227-1241. https://doi.org/10.29130/dubited.896332

AMA

1.Hilal C, Önal M, Mert ME. Detonation Parameters of the Pentaerythritol Tetranitrate and Some Structures Descriptors in Different Solvents - Computational Study. DUBİTED. 2021;9(4):1227-1241. doi:10.29130/dubited.896332

Chicago

Hilal, Cihat, Müşerref Önal, and Mehmet Erman Mert. 2021. “Detonation Parameters of the Pentaerythritol Tetranitrate and Some Structures Descriptors in Different Solvents - Computational Study”. Duzce University Journal of Science and Technology 9 (4): 1227-41. https://doi.org/10.29130/dubited.896332.

EndNote

Hilal C, Önal M, Mert ME (July 1, 2021) Detonation Parameters of the Pentaerythritol Tetranitrate and Some Structures Descriptors in Different Solvents - Computational Study. Duzce University Journal of Science and Technology 9 4 1227–1241.

IEEE

[1]C. Hilal, M. Önal, and M. E. Mert, “Detonation Parameters of the Pentaerythritol Tetranitrate and Some Structures Descriptors in Different Solvents - Computational Study”, DUBİTED, vol. 9, no. 4, pp. 1227–1241, July 2021, doi: 10.29130/dubited.896332.

ISNAD

Hilal, Cihat - Önal, Müşerref - Mert, Mehmet Erman. “Detonation Parameters of the Pentaerythritol Tetranitrate and Some Structures Descriptors in Different Solvents - Computational Study”. Duzce University Journal of Science and Technology 9/4 (July 1, 2021): 1227-1241. https://doi.org/10.29130/dubited.896332.

JAMA

1.Hilal C, Önal M, Mert ME. Detonation Parameters of the Pentaerythritol Tetranitrate and Some Structures Descriptors in Different Solvents - Computational Study. DUBİTED. 2021;9:1227–1241.

MLA

Hilal, Cihat, et al. “Detonation Parameters of the Pentaerythritol Tetranitrate and Some Structures Descriptors in Different Solvents - Computational Study”. Duzce University Journal of Science and Technology, vol. 9, no. 4, July 2021, pp. 1227-41, doi:10.29130/dubited.896332.

Vancouver

1.Cihat Hilal, Müşerref Önal, Mehmet Erman Mert. Detonation Parameters of the Pentaerythritol Tetranitrate and Some Structures Descriptors in Different Solvents - Computational Study. DUBİTED. 2021 Jul. 1;9(4):1227-41. doi:10.29130/dubited.896332

Cited By

Synthesis of New Pyrimidine Derivatives, Study of Anti-Сancer Activity, Structural Properties, and Molecular Docking

Russian Journal of General Chemistry

https://doi.org/10.1134/S1070363223050183

Detonation Parameters of the Pentaerythritol Tetranitrate and Some Structures Descriptors in Different Solvents - Computational Study

Abstract

Keywords

Pentaeritritol Tetranitratın Patlama Parametreleri ve Farklı Çözücülerdeki Bazı Yapı Tanımlayıcıları - Hesaplamalı Çalışma

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Synthesis of New Pyrimidine Derivatives, Study of Anti-Сancer Activity, Structural Properties, and Molecular Docking