Zinc cation catalyzed carbonyl hydrazine C[sbnd]N bond cleavage in flash pyrolysis of energetic compound

Weijing Zhang; Chuli Sun; Tong Li; Yongjun Lü; Wei Guo; Tonglai Zhang

doi:10.1016/j.jaap.2021.105353

Zinc cation catalyzed carbonyl hydrazine C[sbnd]N bond cleavage in flash pyrolysis of energetic compound

Weijing Zhang, Chuli Sun, Tong Li, Yongjun Lü, Wei Guo^*, Tonglai Zhang

^*Corresponding author for this work

School of Physics

Research output: Contribution to journal › Article › peer-review

1 Citation (Scopus)

Abstract

By doing first-principles based simulations, a reaction of zinc cation catalyzing the carbonyl hydrazine C[sbnd]N bond cleavage was verified by investigating the flash pyrolysis processes of carbohydrazide, carbohydrazide perchlorate and zinc carbohydrazide perchlorate (GTX) crystals. We propose a mechanism of nitrogen gas generation that, perchlorate anions release oxygen radicals to seize hydrogen atoms of carbohydrazide, then coordination with zinc facilitates the C[sbnd]N bond cleavage in carbohydrazide. The center single zinc cation of GTX decreases the barrier of C[sbnd]N bond cleavage. The lowest energy barrier of breaking C[sbnd]N bond is 127.33 kJ mol⁻¹. The simulations reveal how the oxidizing perchlorate anion and the center metal contribute to the flash pyrolysis of GTX via the zinc cation catalyzed carbonyl hydrazine C[sbnd]N bond cleavage. The catalytic mechanism of transition metal in primary explosives opens new windows for designing coordination energetic compounds.

Original language	English
Article number	105353
Journal	Journal of Analytical and Applied Pyrolysis
Volume	160
DOIs	https://doi.org/10.1016/j.jaap.2021.105353
Publication status	Published - Nov 2021

Keywords

Carbonyl hydrazine
Catalysis
Flash pyrolysis
Primary explosives
Zinc cation

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title = "Zinc cation catalyzed carbonyl hydrazine C[sbnd]N bond cleavage in flash pyrolysis of energetic compound",

abstract = "By doing first-principles based simulations, a reaction of zinc cation catalyzing the carbonyl hydrazine C[sbnd]N bond cleavage was verified by investigating the flash pyrolysis processes of carbohydrazide, carbohydrazide perchlorate and zinc carbohydrazide perchlorate (GTX) crystals. We propose a mechanism of nitrogen gas generation that, perchlorate anions release oxygen radicals to seize hydrogen atoms of carbohydrazide, then coordination with zinc facilitates the C[sbnd]N bond cleavage in carbohydrazide. The center single zinc cation of GTX decreases the barrier of C[sbnd]N bond cleavage. The lowest energy barrier of breaking C[sbnd]N bond is 127.33 kJ mol−1. The simulations reveal how the oxidizing perchlorate anion and the center metal contribute to the flash pyrolysis of GTX via the zinc cation catalyzed carbonyl hydrazine C[sbnd]N bond cleavage. The catalytic mechanism of transition metal in primary explosives opens new windows for designing coordination energetic compounds.",

keywords = "Carbonyl hydrazine, Catalysis, Flash pyrolysis, Primary explosives, Zinc cation",

author = "Weijing Zhang and Chuli Sun and Tong Li and Yongjun L{\"u} and Wei Guo and Tonglai Zhang",

note = "Publisher Copyright: {\textcopyright} 2021 Elsevier B.V.",

year = "2021",

month = nov,

doi = "10.1016/j.jaap.2021.105353",

language = "English",

volume = "160",

journal = "Journal of Analytical and Applied Pyrolysis",

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T1 - Zinc cation catalyzed carbonyl hydrazine C[sbnd]N bond cleavage in flash pyrolysis of energetic compound

AU - Zhang, Weijing

AU - Sun, Chuli

AU - Li, Tong

AU - Lü, Yongjun

AU - Guo, Wei

AU - Zhang, Tonglai

PY - 2021/11

Y1 - 2021/11

N2 - By doing first-principles based simulations, a reaction of zinc cation catalyzing the carbonyl hydrazine C[sbnd]N bond cleavage was verified by investigating the flash pyrolysis processes of carbohydrazide, carbohydrazide perchlorate and zinc carbohydrazide perchlorate (GTX) crystals. We propose a mechanism of nitrogen gas generation that, perchlorate anions release oxygen radicals to seize hydrogen atoms of carbohydrazide, then coordination with zinc facilitates the C[sbnd]N bond cleavage in carbohydrazide. The center single zinc cation of GTX decreases the barrier of C[sbnd]N bond cleavage. The lowest energy barrier of breaking C[sbnd]N bond is 127.33 kJ mol−1. The simulations reveal how the oxidizing perchlorate anion and the center metal contribute to the flash pyrolysis of GTX via the zinc cation catalyzed carbonyl hydrazine C[sbnd]N bond cleavage. The catalytic mechanism of transition metal in primary explosives opens new windows for designing coordination energetic compounds.

AB - By doing first-principles based simulations, a reaction of zinc cation catalyzing the carbonyl hydrazine C[sbnd]N bond cleavage was verified by investigating the flash pyrolysis processes of carbohydrazide, carbohydrazide perchlorate and zinc carbohydrazide perchlorate (GTX) crystals. We propose a mechanism of nitrogen gas generation that, perchlorate anions release oxygen radicals to seize hydrogen atoms of carbohydrazide, then coordination with zinc facilitates the C[sbnd]N bond cleavage in carbohydrazide. The center single zinc cation of GTX decreases the barrier of C[sbnd]N bond cleavage. The lowest energy barrier of breaking C[sbnd]N bond is 127.33 kJ mol−1. The simulations reveal how the oxidizing perchlorate anion and the center metal contribute to the flash pyrolysis of GTX via the zinc cation catalyzed carbonyl hydrazine C[sbnd]N bond cleavage. The catalytic mechanism of transition metal in primary explosives opens new windows for designing coordination energetic compounds.

KW - Carbonyl hydrazine

KW - Catalysis

KW - Flash pyrolysis

KW - Primary explosives

KW - Zinc cation

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U2 - 10.1016/j.jaap.2021.105353

DO - 10.1016/j.jaap.2021.105353

M3 - Article

AN - SCOPUS:85118230623

SN - 0165-2370

VL - 160

JO - Journal of Analytical and Applied Pyrolysis

JF - Journal of Analytical and Applied Pyrolysis

M1 - 105353

ER -

Zinc cation catalyzed carbonyl hydrazine C[sbnd]N bond cleavage in flash pyrolysis of energetic compound

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Keywords

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