Kinetics Study of a Complex Reaction: Nitration of Caged 2,6,8,12-Tetraacetyl-4,10-dinitro-2,4,6,8,10,12-hexaazaisowurtzitane

Yiying Zhang; Dongxiang Zhang; Kai Dong; Penghao Lv; Siping Pang; Chenghui Sun

doi:10.1021/acs.oprd.6b00221

Kinetics Study of a Complex Reaction: Nitration of Caged 2,6,8,12-Tetraacetyl-4,10-dinitro-2,4,6,8,10,12-hexaazaisowurtzitane

Yiying Zhang, Dongxiang Zhang, Kai Dong, Penghao Lv, Siping Pang, Chenghui Sun^*

^*Corresponding author for this work

Beijing Institute of Technology

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

6 Citations (Scopus)

Abstract

The kinetics of the nitration reaction of 2,6,8,12-tetraacetyl-4,10-dinitro-2,4,6,8,10,12-hexaazaisowurtzitane (TADN) in HNO₃-H₂SO₄ nitrating agent has been studied. The reaction network of the nitration reaction is constructed according to analysis of the experimental results. A kinetics model is introduced and the kinetics parameters are estimated by data fitting. Statistical analysis verifies that the kinetics model is in good agreement with the experimental data. Therefore, the reaction kinetics model can be applied to process analysis and scale-up of nitration of TADN to 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane (HNIW).

Original language	English
Pages (from-to)	1911-1916
Number of pages	6
Journal	Organic Process Research and Development
Volume	20
Issue number	11
DOIs	https://doi.org/10.1021/acs.oprd.6b00221
Publication status	Published - 18 Nov 2016

Keywords

CL-20
TADN
complex reaction
kinetics model
nitration

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10.1021/acs.oprd.6b00221

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title = "Kinetics Study of a Complex Reaction: Nitration of Caged 2,6,8,12-Tetraacetyl-4,10-dinitro-2,4,6,8,10,12-hexaazaisowurtzitane",

abstract = "The kinetics of the nitration reaction of 2,6,8,12-tetraacetyl-4,10-dinitro-2,4,6,8,10,12-hexaazaisowurtzitane (TADN) in HNO3-H2SO4 nitrating agent has been studied. The reaction network of the nitration reaction is constructed according to analysis of the experimental results. A kinetics model is introduced and the kinetics parameters are estimated by data fitting. Statistical analysis verifies that the kinetics model is in good agreement with the experimental data. Therefore, the reaction kinetics model can be applied to process analysis and scale-up of nitration of TADN to 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane (HNIW).",

keywords = "CL-20, TADN, complex reaction, kinetics model, nitration",

author = "Yiying Zhang and Dongxiang Zhang and Kai Dong and Penghao Lv and Siping Pang and Chenghui Sun",

note = "Publisher Copyright: {\textcopyright} 2016 American Chemical Society.",

year = "2016",

month = nov,

day = "18",

doi = "10.1021/acs.oprd.6b00221",

language = "English",

volume = "20",

pages = "1911--1916",

journal = "Organic Process Research and Development",

issn = "1083-6160",

publisher = "American Chemical Society",

number = "11",

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TY - JOUR

T1 - Kinetics Study of a Complex Reaction

T2 - Nitration of Caged 2,6,8,12-Tetraacetyl-4,10-dinitro-2,4,6,8,10,12-hexaazaisowurtzitane

AU - Zhang, Yiying

AU - Zhang, Dongxiang

AU - Dong, Kai

AU - Lv, Penghao

AU - Pang, Siping

AU - Sun, Chenghui

PY - 2016/11/18

Y1 - 2016/11/18

N2 - The kinetics of the nitration reaction of 2,6,8,12-tetraacetyl-4,10-dinitro-2,4,6,8,10,12-hexaazaisowurtzitane (TADN) in HNO3-H2SO4 nitrating agent has been studied. The reaction network of the nitration reaction is constructed according to analysis of the experimental results. A kinetics model is introduced and the kinetics parameters are estimated by data fitting. Statistical analysis verifies that the kinetics model is in good agreement with the experimental data. Therefore, the reaction kinetics model can be applied to process analysis and scale-up of nitration of TADN to 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane (HNIW).

AB - The kinetics of the nitration reaction of 2,6,8,12-tetraacetyl-4,10-dinitro-2,4,6,8,10,12-hexaazaisowurtzitane (TADN) in HNO3-H2SO4 nitrating agent has been studied. The reaction network of the nitration reaction is constructed according to analysis of the experimental results. A kinetics model is introduced and the kinetics parameters are estimated by data fitting. Statistical analysis verifies that the kinetics model is in good agreement with the experimental data. Therefore, the reaction kinetics model can be applied to process analysis and scale-up of nitration of TADN to 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane (HNIW).

KW - CL-20

KW - TADN

KW - complex reaction

KW - kinetics model

KW - nitration

UR - http://www.scopus.com/inward/record.url?scp=85011304311&partnerID=8YFLogxK

U2 - 10.1021/acs.oprd.6b00221

DO - 10.1021/acs.oprd.6b00221

M3 - Article

AN - SCOPUS:85011304311

SN - 1083-6160

VL - 20

SP - 1911

EP - 1916

JO - Organic Process Research and Development

JF - Organic Process Research and Development

IS - 11

ER -

Kinetics Study of a Complex Reaction: Nitration of Caged 2,6,8,12-Tetraacetyl-4,10-dinitro-2,4,6,8,10,12-hexaazaisowurtzitane

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