CrystEngComm, volume 22, issue 29, pages 4823-4832
Time for quartet: the stable 3 : 1 cocrystal formulation of FTDO and BTF – a high-energy-density material
Zelenov Victor P
1
,
Khakimov Dmitry
1
,
Muravyev Nikita
2
,
Meerov Dmitry
2
,
Troyan I. A.
3
,
Pivina Tatyana S
1
,
Dzyabchenko Alexandr V
1
,
Publication type: Journal Article
Publication date: 2020-07-09
General Chemistry
Condensed Matter Physics
General Materials Science
Abstract
A computer simulation of cocrystal structures of [1,2,5]oxadiazolo[3,4-e][1,2,3,4]tetrazine-4,6-dioxide (FTDO) with benzotrifuroxan (BTF) in ratios of (1 : 1), (2 : 1) and (3 : 1) was performed, and their thermodynamic stability and physical–chemical characteristics were calculated. According to calculations, the (3 : 1) cocrystal is thermodynamically most stable. Therefore, it is the most preferable for cocrystallization, and we successfully obtained a cocrystal only for the (3 : 1) ratio. The cocrystal was characterized by X-ray diffraction and vibrational spectroscopy. In the vibrational spectra, some new bands were observed compared with the parent compounds spectra. In addition, some bands of pure FTDO and BTF disappeared, which is typical for a molecular complex formation. The thermal decomposition and sensitivity to impact and friction of the cocrystal were investigated. The impact sensitivity (2.8 J) turned out to be equal to the sensitivity of the less sensitive component (BTF). In addition, the sensitivity to friction (14 N) decreased by three times compared with the highly sensitive FTDO, which is unusual for cocrystals of high-energy compounds. The (3 : 1) cocrystal had a high density of 1.888 (calc.) and 1.865 g cm−3 (exp.). The calculated detonation velocity (9.14 km s−1) and Chapman–Jouguet pressure (38.08 GPa) are high, and indicate favorable prospects for using this cocrystal.
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- We do not take into account publications that without a DOI.
- Statistics recalculated only for publications connected to researchers, organizations and labs registered on the platform.
- Statistics recalculated weekly.
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Zelenov V. P. et al. Time for quartet: the stable 3 : 1 cocrystal formulation of FTDO and BTF – a high-energy-density material // CrystEngComm. 2020. Vol. 22. No. 29. pp. 4823-4832.
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Zelenov V. P., Baraboshkin N. M., Khakimov D., Muravyev N., Meerov D., Troyan I. A., Pivina T. S., Dzyabchenko A. V., Fedyanin I. V. Time for quartet: the stable 3 : 1 cocrystal formulation of FTDO and BTF – a high-energy-density material // CrystEngComm. 2020. Vol. 22. No. 29. pp. 4823-4832.
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TY - JOUR
DO - 10.1039/D0CE00639D
UR - https://doi.org/10.1039%2FD0CE00639D
TI - Time for quartet: the stable 3 : 1 cocrystal formulation of FTDO and BTF – a high-energy-density material
T2 - CrystEngComm
AU - Zelenov, Victor P
AU - Baraboshkin, Nikita M
AU - Khakimov, Dmitry
AU - Muravyev, Nikita
AU - Meerov, Dmitry
AU - Troyan, I. A.
AU - Pivina, Tatyana S
AU - Dzyabchenko, Alexandr V
AU - Fedyanin, Ivan V.
PY - 2020
DA - 2020/07/09 00:00:00
PB - Royal Society of Chemistry (RSC)
SP - 4823-4832
IS - 29
VL - 22
SN - 1466-8033
ER -
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@article{2020_Zelenov,
author = {Victor P Zelenov and Nikita M Baraboshkin and Dmitry Khakimov and Nikita Muravyev and Dmitry Meerov and I. A. Troyan and Tatyana S Pivina and Alexandr V Dzyabchenko and Ivan V. Fedyanin},
title = {Time for quartet: the stable 3 : 1 cocrystal formulation of FTDO and BTF – a high-energy-density material},
journal = {CrystEngComm},
year = {2020},
volume = {22},
publisher = {Royal Society of Chemistry (RSC)},
month = {jul},
url = {https://doi.org/10.1039%2FD0CE00639D},
number = {29},
pages = {4823--4832},
doi = {10.1039/D0CE00639D}
}
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Zelenov, Victor P., et al. “Time for quartet: the stable 3 : 1 cocrystal formulation of FTDO and BTF – a high-energy-density material.” CrystEngComm, vol. 22, no. 29, Jul. 2020, pp. 4823-4832. https://doi.org/10.1039%2FD0CE00639D.