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Composition-dependent charge transfer and phase separation in the V1−xRexO2 solid solution

Mikhailova, D. and Kuratieva, N. N. and Utsumi, Y. and Tsirlin, A. A. and Abakumov, A. M. and Schmidt, M. and Oswald, S. and Fuess, H. and Ehrenberg, H. (2017):
Composition-dependent charge transfer and phase separation in the V1−xRexO2 solid solution.
46, In: Dalton Transactions, (5), Springer, pp. 1606-1617, ISSN 1477-9226, DOI: 10.1039/c6dt04389e,
[Online-Edition: https://doi.org/10.1039/c6dt04389e],
[Article]

Abstract

Five compounds containing picryl group(s) were synthesized from reactions of hydrazine, 1,2-diaminoethane, 1,3-diaminopropane, 1,4-diaminobutane and 1,7-diaminoheptane with picryl chloride under hydrothermal conditions in methanol. Hydrazine reaction yielded N-2,4,6-trinitrophenylhydrazine which has a single picryl group, whereas the other reactants formed symmetric products with both amine groups connected to picryl groups. These compounds are N,N0-di-2,4,6-trinitrophenyl- 1,2-diaminoethane, bis-N,N0-di-2,4,6-trinitrophenyl-1,3-diaminopropane, bis-N,N0-di-2,4,6-trinitrophenyl-1,4-diaminobutane and bis-N,N0-di-2,4,6-trinitrophenyl-1,7- diaminoheptane. Molecular structures of two of these compounds, N-2,4,6-trinitrophenylhydrazine and bis-N,N0- di-2,4,6-trinitrophenyl-1,3-diaminopropane, were revealed by XRD methods. All compounds were investigated by TG and DSC methods. The thermal behaviour of N-2,4,6- trinitrophenylhydrazine was explosive, undergoing a strong explosion in a very short temperature interval, 180–185 �C. In cases of the other compounds, it was found out that the carbon chain between two picryl groups reduced the explosion enthalpy. In addition, the theoretical formation enthalpy of N-2,4,6-trinitrophenylhydrazine was calculated by running CBS-4 M energy calculations under Gaussian 09 software package. From the calculated value, reaction enthalpy values for the possible explosion pathways were investigated in accordance with the experiment. The path with reaction enthalpy closest to the experimental value was proposed as the explosion mechanism.

Item Type: Article
Erschienen: 2017
Creators: Mikhailova, D. and Kuratieva, N. N. and Utsumi, Y. and Tsirlin, A. A. and Abakumov, A. M. and Schmidt, M. and Oswald, S. and Fuess, H. and Ehrenberg, H.
Title: Composition-dependent charge transfer and phase separation in the V1−xRexO2 solid solution
Language: English
Abstract:

Five compounds containing picryl group(s) were synthesized from reactions of hydrazine, 1,2-diaminoethane, 1,3-diaminopropane, 1,4-diaminobutane and 1,7-diaminoheptane with picryl chloride under hydrothermal conditions in methanol. Hydrazine reaction yielded N-2,4,6-trinitrophenylhydrazine which has a single picryl group, whereas the other reactants formed symmetric products with both amine groups connected to picryl groups. These compounds are N,N0-di-2,4,6-trinitrophenyl- 1,2-diaminoethane, bis-N,N0-di-2,4,6-trinitrophenyl-1,3-diaminopropane, bis-N,N0-di-2,4,6-trinitrophenyl-1,4-diaminobutane and bis-N,N0-di-2,4,6-trinitrophenyl-1,7- diaminoheptane. Molecular structures of two of these compounds, N-2,4,6-trinitrophenylhydrazine and bis-N,N0- di-2,4,6-trinitrophenyl-1,3-diaminopropane, were revealed by XRD methods. All compounds were investigated by TG and DSC methods. The thermal behaviour of N-2,4,6- trinitrophenylhydrazine was explosive, undergoing a strong explosion in a very short temperature interval, 180–185 �C. In cases of the other compounds, it was found out that the carbon chain between two picryl groups reduced the explosion enthalpy. In addition, the theoretical formation enthalpy of N-2,4,6-trinitrophenylhydrazine was calculated by running CBS-4 M energy calculations under Gaussian 09 software package. From the calculated value, reaction enthalpy values for the possible explosion pathways were investigated in accordance with the experiment. The path with reaction enthalpy closest to the experimental value was proposed as the explosion mechanism.

Journal or Publication Title: Dalton Transactions
Volume: 46
Number: 5
Publisher: Springer
Uncontrolled Keywords: Energetic materials, Molecular structure, Thermal Analysis, CBS-4M enthalpy, Explosion mechanism
Divisions: 11 Department of Materials and Earth Sciences > Material Science > Structure Research
11 Department of Materials and Earth Sciences > Material Science
11 Department of Materials and Earth Sciences
Date Deposited: 27 Dec 2017 12:15
DOI: 10.1039/c6dt04389e
Official URL: https://doi.org/10.1039/c6dt04389e
Funders: This study was financially supported by the Ankara University Scientific Research Fund under Project number 13L4240018.
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