Theoretical study of S-tetrazine bi-substituted by amido, hydrozino and azido groups

Tian Tian Man; Jing Shang; Jin Ling Feng; Jian Guo Zhang; Yuan Jie Shu; Tong Lai Zhang; Zun Ning Zhou

doi:10.3969/j.issn.1006-9941.2013.03.001

Theoretical study of S-tetrazine bi-substituted by amido, hydrozino and azido groups

Tian Tian Man, Jing Shang, Jin Ling Feng, Jian Guo Zhang^*, Yuan Jie Shu, Tong Lai Zhang, Zun Ning Zhou

^*Corresponding author for this work

School of Mechatronical Engineering

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

1 Citation (Scopus)

Abstract

The gas phase molecular structures and crystal structures of 3, 6-diamino-1, 2, 4, 5-tetrazine (DATz), 3, 6-dihydrazino-1, 2, 4, 5-tetrazine (DHT) and 3, 6-diazido-1, 2, 4, 5-tetrazine(DIAT) were full optimized at the GGA-PW91/DNP level with Materials Studio Program. The energy band, density of state (DOS) and part density of state (PDOS) were calculated. The change rule of the thermodynamic functions with temperature were discussed. The results show that the stability of three tetrazine derivatives obtained by the energy band increases in the order DHT<DATz<DIAT. The active site in main reaction of DATz, DHT and DIAT obtained by analysis of DOS , PDOS and Wiberg bond is N atom on tetrazine ring. The crystal vibration analyses infer that their thermodynamic functions(S_m^θ, C_p,m^θ, H_m^θ and G_m^θ) display a nearly linear correlation with temperature. With the temperature increasing, S_m^θ, C_p,m^θ and H_m^θ gradually increase, whereas G_m^θ gradually decrease.

Original language	English
Pages (from-to)	281-288
Number of pages	8
Journal	Hanneng Cailiao/Chinese Journal of Energetic Materials
Volume	21
Issue number	3
DOIs	https://doi.org/10.3969/j.issn.1006-9941.2013.03.001
Publication status	Published - Jun 2013

Keywords

Band energy analysis
Bi-substituted tetrazine
Density of state
Physical chemistry
Thermodynamic calculation

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10.3969/j.issn.1006-9941.2013.03.001

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@article{4309e57dbae7488c9fbd8323cd82789c,

title = "Theoretical study of S-tetrazine bi-substituted by amido, hydrozino and azido groups",

abstract = "The gas phase molecular structures and crystal structures of 3, 6-diamino-1, 2, 4, 5-tetrazine (DATz), 3, 6-dihydrazino-1, 2, 4, 5-tetrazine (DHT) and 3, 6-diazido-1, 2, 4, 5-tetrazine(DIAT) were full optimized at the GGA-PW91/DNP level with Materials Studio Program. The energy band, density of state (DOS) and part density of state (PDOS) were calculated. The change rule of the thermodynamic functions with temperature were discussed. The results show that the stability of three tetrazine derivatives obtained by the energy band increases in the order DHTmθ, Cp,mθ, Hmθ and Gmθ) display a nearly linear correlation with temperature. With the temperature increasing, Smθ, Cp,mθ and Hmθ gradually increase, whereas Gmθ gradually decrease.",

keywords = "Band energy analysis, Bi-substituted tetrazine, Density of state, Physical chemistry, Thermodynamic calculation",

author = "Man, {Tian Tian} and Jing Shang and Feng, {Jin Ling} and Zhang, {Jian Guo} and Shu, {Yuan Jie} and Zhang, {Tong Lai} and Zhou, {Zun Ning}",

year = "2013",

month = jun,

doi = "10.3969/j.issn.1006-9941.2013.03.001",

language = "English",

volume = "21",

pages = "281--288",

journal = "Hanneng Cailiao/Chinese Journal of Energetic Materials",

issn = "1006-9941",

publisher = "Chinese Academy of Engineering Physics",

number = "3",

}

TY - JOUR

T1 - Theoretical study of S-tetrazine bi-substituted by amido, hydrozino and azido groups

AU - Man, Tian Tian

AU - Shang, Jing

AU - Feng, Jin Ling

AU - Zhang, Jian Guo

AU - Shu, Yuan Jie

AU - Zhang, Tong Lai

AU - Zhou, Zun Ning

PY - 2013/6

Y1 - 2013/6

N2 - The gas phase molecular structures and crystal structures of 3, 6-diamino-1, 2, 4, 5-tetrazine (DATz), 3, 6-dihydrazino-1, 2, 4, 5-tetrazine (DHT) and 3, 6-diazido-1, 2, 4, 5-tetrazine(DIAT) were full optimized at the GGA-PW91/DNP level with Materials Studio Program. The energy band, density of state (DOS) and part density of state (PDOS) were calculated. The change rule of the thermodynamic functions with temperature were discussed. The results show that the stability of three tetrazine derivatives obtained by the energy band increases in the order DHTmθ, Cp,mθ, Hmθ and Gmθ) display a nearly linear correlation with temperature. With the temperature increasing, Smθ, Cp,mθ and Hmθ gradually increase, whereas Gmθ gradually decrease.

AB - The gas phase molecular structures and crystal structures of 3, 6-diamino-1, 2, 4, 5-tetrazine (DATz), 3, 6-dihydrazino-1, 2, 4, 5-tetrazine (DHT) and 3, 6-diazido-1, 2, 4, 5-tetrazine(DIAT) were full optimized at the GGA-PW91/DNP level with Materials Studio Program. The energy band, density of state (DOS) and part density of state (PDOS) were calculated. The change rule of the thermodynamic functions with temperature were discussed. The results show that the stability of three tetrazine derivatives obtained by the energy band increases in the order DHTmθ, Cp,mθ, Hmθ and Gmθ) display a nearly linear correlation with temperature. With the temperature increasing, Smθ, Cp,mθ and Hmθ gradually increase, whereas Gmθ gradually decrease.

KW - Band energy analysis

KW - Bi-substituted tetrazine

KW - Density of state

KW - Physical chemistry

KW - Thermodynamic calculation

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U2 - 10.3969/j.issn.1006-9941.2013.03.001

DO - 10.3969/j.issn.1006-9941.2013.03.001

M3 - Article

AN - SCOPUS:84880474058

SN - 1006-9941

VL - 21

SP - 281

EP - 288

JO - Hanneng Cailiao/Chinese Journal of Energetic Materials

JF - Hanneng Cailiao/Chinese Journal of Energetic Materials

IS - 3

ER -

Theoretical study of S-tetrazine bi-substituted by amido, hydrozino and azido groups

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Keywords

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