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High-Pressure Studies of Hydrogen-Bonded Energetic Material 3,6-Dihydrazino-s-tetrazine Using DFT

[Image: see text] Hydrogen bonding is an important noncovalent interaction that plays a key role in most of the CHNO-based energetic materials, which has a great impact on the structural, stability, and vibrational properties. By analyzing the structural changes, IR spectra, and the Hirshfeld surfac...

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Autores principales: Moses Abraham, B., Prathap Kumar, J., Vaitheeswaran, G.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2018
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6645062/
https://www.ncbi.nlm.nih.gov/pubmed/31459072
http://dx.doi.org/10.1021/acsomega.8b00806
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author Moses Abraham, B.
Prathap Kumar, J.
Vaitheeswaran, G.
author_facet Moses Abraham, B.
Prathap Kumar, J.
Vaitheeswaran, G.
author_sort Moses Abraham, B.
collection PubMed
description [Image: see text] Hydrogen bonding is an important noncovalent interaction that plays a key role in most of the CHNO-based energetic materials, which has a great impact on the structural, stability, and vibrational properties. By analyzing the structural changes, IR spectra, and the Hirshfeld surfaces, we investigated the high-pressure behavior of 3,6-dihydrazino-s-tetrazine (DHT) to provide detailed description of hydrogen bonding interactions using dispersion-corrected density functional theory. The strengthening of hydrogen bonding is observed by the pressure-induced weakening of covalent N–H bonds, which is consistent with the red shift of NH/NH(2) stretching vibrational modes. The intermolecular interactions in DHT crystals lead to more compact and stable structures that can increase the density but diminish the heat of detonation, Q. The calculated detonation properties of DHT (D = 7.62 km/s, P = 25.19 GPa) are slightly smaller than those of a similar explosive 3,6-bis-nitroguanyl-1,2,4,5-tetrazine (D = 7.9 km/s, P = 27.36 GPa). Overall, the crystallographic and spectroscopic results along with Hirshfeld surface analysis as a function of pressure reveal the presence of strong hydrogen bonding networks in the crystal structure of DHT.
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spelling pubmed-66450622019-08-27 High-Pressure Studies of Hydrogen-Bonded Energetic Material 3,6-Dihydrazino-s-tetrazine Using DFT Moses Abraham, B. Prathap Kumar, J. Vaitheeswaran, G. ACS Omega [Image: see text] Hydrogen bonding is an important noncovalent interaction that plays a key role in most of the CHNO-based energetic materials, which has a great impact on the structural, stability, and vibrational properties. By analyzing the structural changes, IR spectra, and the Hirshfeld surfaces, we investigated the high-pressure behavior of 3,6-dihydrazino-s-tetrazine (DHT) to provide detailed description of hydrogen bonding interactions using dispersion-corrected density functional theory. The strengthening of hydrogen bonding is observed by the pressure-induced weakening of covalent N–H bonds, which is consistent with the red shift of NH/NH(2) stretching vibrational modes. The intermolecular interactions in DHT crystals lead to more compact and stable structures that can increase the density but diminish the heat of detonation, Q. The calculated detonation properties of DHT (D = 7.62 km/s, P = 25.19 GPa) are slightly smaller than those of a similar explosive 3,6-bis-nitroguanyl-1,2,4,5-tetrazine (D = 7.9 km/s, P = 27.36 GPa). Overall, the crystallographic and spectroscopic results along with Hirshfeld surface analysis as a function of pressure reveal the presence of strong hydrogen bonding networks in the crystal structure of DHT. American Chemical Society 2018-08-17 /pmc/articles/PMC6645062/ /pubmed/31459072 http://dx.doi.org/10.1021/acsomega.8b00806 Text en Copyright © 2018 American Chemical Society This is an open access article published under an ACS AuthorChoice License (http://pubs.acs.org/page/policy/authorchoice_termsofuse.html) , which permits copying and redistribution of the article or any adaptations for non-commercial purposes.
spellingShingle Moses Abraham, B.
Prathap Kumar, J.
Vaitheeswaran, G.
High-Pressure Studies of Hydrogen-Bonded Energetic Material 3,6-Dihydrazino-s-tetrazine Using DFT
title High-Pressure Studies of Hydrogen-Bonded Energetic Material 3,6-Dihydrazino-s-tetrazine Using DFT
title_full High-Pressure Studies of Hydrogen-Bonded Energetic Material 3,6-Dihydrazino-s-tetrazine Using DFT
title_fullStr High-Pressure Studies of Hydrogen-Bonded Energetic Material 3,6-Dihydrazino-s-tetrazine Using DFT
title_full_unstemmed High-Pressure Studies of Hydrogen-Bonded Energetic Material 3,6-Dihydrazino-s-tetrazine Using DFT
title_short High-Pressure Studies of Hydrogen-Bonded Energetic Material 3,6-Dihydrazino-s-tetrazine Using DFT
title_sort high-pressure studies of hydrogen-bonded energetic material 3,6-dihydrazino-s-tetrazine using dft
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6645062/
https://www.ncbi.nlm.nih.gov/pubmed/31459072
http://dx.doi.org/10.1021/acsomega.8b00806
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