Structural, mechanical, electronic, vibrational properties and hydrogen bonding of a novel energetic ionic 5, 5'-dinitroamino-3, 3'-azo-oxadiazole 4, 7-diaminopyridazino [4, 5-c] furoxan salt.

Autor: Liu YS; Bond and Band Engineering Group, School of Physical Science and Technology, Southwest Jiaotong University, Chengdu, 610031, People's Republic of China., Yuan WS; Bond and Band Engineering Group, School of Physical Science and Technology, Southwest Jiaotong University, Chengdu, 610031, People's Republic of China. wenshuoyuan@my.swjtu.edu.cn., Liu QJ; Bond and Band Engineering Group, School of Physical Science and Technology, Southwest Jiaotong University, Chengdu, 610031, People's Republic of China., Liu FS; Bond and Band Engineering Group, School of Physical Science and Technology, Southwest Jiaotong University, Chengdu, 610031, People's Republic of China., Liu ZT; State Key Laboratory of Solidification Processing, Northwestern Polytechnical University, Xi'an, 710072, People's Republic of China.
Jazyk: angličtina
Zdroj: Journal of molecular modeling [J Mol Model] 2024 Sep 03; Vol. 30 (10), pp. 321. Date of Electronic Publication: 2024 Sep 03.
DOI: 10.1007/s00894-024-06124-7
Abstrakt: Context and Results: The structure, mechanical, electronic, vibration, and hydrogen bonding properties of a novel high-energy and low-sensitivity 5, 5'-dinitroamino-3, 3'-azo-oxadiazole 4, 7-diaminopyridazino [4, 5-c] furoxan salt have been studied by density functional theory. The calculated vibrational properties show that the low-frequency mode is mainly contributed by the vibration of the -NO2 group, and the high-frequency mode is mainly contributed by the vibration of the -NH2 group and the N7-H3 bond which protonates the cation. In addition, it is analyzed that the first bond to break may be the N-NO2 bond. The calculated hydrogen bond properties indicate that the hydrogen bond between water molecules and cations is N7-H3… O5 (1.563 Å), which is the shortest hydrogen bond among all hydrogen bonds. The presence of this exceptionally short hydrogen bond renders the N7-H3 and H6-O5 bonds resistant to disruption at high frequencies, underscoring the pivotal role of hydrogen bonding in stabilizing the structure of energetic materials. Given the absence of experimental and theoretical data on the electronic, mechanical, and vibrational properties of the material thus far, our calculations offer valuable theoretical insights into the ionic salts of high energy and low sensitivity.
Computational Methods: All calculations have been carried out based on density functional theory (DFT) and implemented in the CASTEP code. The mode-conserving pseudopotential is utilized to describe the plane wave expansion function, while the PBE functional within the generalized gradient approximation (GGA) is employed to characterize the exchange-correlation interaction. Additionally, dispersion correction is applied using Grimme's DFT-D method.
(© 2024. The Author(s), under exclusive licence to Springer-Verlag GmbH Germany, part of Springer Nature.)
Databáze: MEDLINE
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