Density functional theory of 6,6′-diamino-oxidation of Azo-1,2,4,5-tetrazine-1, 1′, 5,5′ -4-oxide compound

Qiu Han Lin; Yu Chuan Li; Cai Qi; Wei Liu; Cheng Hui Sun; Si Ping Pang

Density functional theory of 6,6′-diamino-oxidation of Azo-1,2,4,5-tetrazine-1, 1′, 5,5′ -4-oxide compound

Qiu Han Lin^*, Yu Chuan Li, Cai Qi, Wei Liu, Cheng Hui Sun, Si Ping Pang

^*Corresponding author for this work

School of Material Science and Engineering

Beijing Institute of Technology

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

4 Citations (Scopus)

Abstract

DAATO5 is studied on theoretical level. The optimized molecular structure and infrared vibrational spectra of DAATO5 were obtained using density functional theory(DFT) at B3LYP/6-31G* level. The accurate heat of formation 713kJ/mol of DAATO5 was obtained via isodesmic reaction. Based on the calculated density, the detonation performances were predicted by the Kamlet-Jacobs equation. The results show that DAATO5 meets the requirements of HEDM with density of 1. 904g/cm³, detonation velocity of 9. 33km/s and detonation pressure of 39. 9GPa, founding that the N-oxidation reaction not only can increase the oxygen balance of DAAT, also can greatly improve the chemical properties (such as density, detonation velocity and detonation pressure) of these compound.

Original language	English
Pages (from-to)	21-24
Number of pages	4
Journal	Huozhayao Xuebao/Chinese Journal of Explosives and Propellants
Volume	33
Issue number	3
Publication status	Published - 2010

Keywords

DAATO5
Density functional theory
Detonation performance
Heat of formation
Physical chemistry
Theoretical calculation

Cite this

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title = "Density functional theory of 6,6′-diamino-oxidation of Azo-1,2,4,5-tetrazine-1, 1′, 5,5′ -4-oxide compound",

abstract = "DAATO5 is studied on theoretical level. The optimized molecular structure and infrared vibrational spectra of DAATO5 were obtained using density functional theory(DFT) at B3LYP/6-31G* level. The accurate heat of formation 713kJ/mol of DAATO5 was obtained via isodesmic reaction. Based on the calculated density, the detonation performances were predicted by the Kamlet-Jacobs equation. The results show that DAATO5 meets the requirements of HEDM with density of 1. 904g/cm3, detonation velocity of 9. 33km/s and detonation pressure of 39. 9GPa, founding that the N-oxidation reaction not only can increase the oxygen balance of DAAT, also can greatly improve the chemical properties (such as density, detonation velocity and detonation pressure) of these compound.",

keywords = "DAATO5, Density functional theory, Detonation performance, Heat of formation, Physical chemistry, Theoretical calculation",

author = "Lin, {Qiu Han} and Li, {Yu Chuan} and Cai Qi and Wei Liu and Sun, {Cheng Hui} and Pang, {Si Ping}",

year = "2010",

language = "English",

volume = "33",

pages = "21--24",

journal = "Huozhayao Xuebao/Chinese Journal of Explosives and Propellants",

issn = "1007-7812",

publisher = "China Ordnance Industry Corporation",

number = "3",

}

TY - JOUR

T1 - Density functional theory of 6,6′-diamino-oxidation of Azo-1,2,4,5-tetrazine-1, 1′, 5,5′ -4-oxide compound

AU - Lin, Qiu Han

AU - Li, Yu Chuan

AU - Qi, Cai

AU - Liu, Wei

AU - Sun, Cheng Hui

AU - Pang, Si Ping

PY - 2010

Y1 - 2010

N2 - DAATO5 is studied on theoretical level. The optimized molecular structure and infrared vibrational spectra of DAATO5 were obtained using density functional theory(DFT) at B3LYP/6-31G* level. The accurate heat of formation 713kJ/mol of DAATO5 was obtained via isodesmic reaction. Based on the calculated density, the detonation performances were predicted by the Kamlet-Jacobs equation. The results show that DAATO5 meets the requirements of HEDM with density of 1. 904g/cm3, detonation velocity of 9. 33km/s and detonation pressure of 39. 9GPa, founding that the N-oxidation reaction not only can increase the oxygen balance of DAAT, also can greatly improve the chemical properties (such as density, detonation velocity and detonation pressure) of these compound.

AB - DAATO5 is studied on theoretical level. The optimized molecular structure and infrared vibrational spectra of DAATO5 were obtained using density functional theory(DFT) at B3LYP/6-31G* level. The accurate heat of formation 713kJ/mol of DAATO5 was obtained via isodesmic reaction. Based on the calculated density, the detonation performances were predicted by the Kamlet-Jacobs equation. The results show that DAATO5 meets the requirements of HEDM with density of 1. 904g/cm3, detonation velocity of 9. 33km/s and detonation pressure of 39. 9GPa, founding that the N-oxidation reaction not only can increase the oxygen balance of DAAT, also can greatly improve the chemical properties (such as density, detonation velocity and detonation pressure) of these compound.

KW - DAATO5

KW - Density functional theory

KW - Detonation performance

KW - Heat of formation

KW - Physical chemistry

KW - Theoretical calculation

UR - http://www.scopus.com/inward/record.url?scp=77955440303&partnerID=8YFLogxK

M3 - Article

AN - SCOPUS:77955440303

SN - 1007-7812

VL - 33

SP - 21

EP - 24

JO - Huozhayao Xuebao/Chinese Journal of Explosives and Propellants

JF - Huozhayao Xuebao/Chinese Journal of Explosives and Propellants

IS - 3

ER -

Density functional theory of 6,6′-diamino-oxidation of Azo-1,2,4,5-tetrazine-1, 1′, 5,5′ -4-oxide compound

Abstract

Keywords

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