Density functional theory on the hydrolysis mechanism of TADFIW

Zhen Mei Si; Shao Hua Jin; Li Jie Li; Sui Zhou Sun; Min Jie Wu

Density functional theory on the hydrolysis mechanism of TADFIW

Zhen Mei Si, Shao Hua Jin, Li Jie Li^*, Sui Zhou Sun, Min Jie Wu

^*Corresponding author for this work

Beijing Institute of Technology

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

5 Citations (Scopus)

Abstract

The hydrolysis mechanism of formoxyl of TADFIW was studied by a density-functional theory method in B3LYP/6-31G(d, p) level. The results showed that, when hydrolysis reaction of formoxyl of TADFIW took place, the oxygen atom of carbon-oxygen double bond had negative charges with 0.619e, while the carbon atom had positive charges with 0.471e in transition state. The carbon atom of formoxyl was attacked by the nucleophilic reagent water molecule. The bond length of carbon-nitrogen increased from 0.1310mm to 0.1491mm.One hydrogen atom of water molecule was separated from the oxygen atom and transferred to the nitrogen atom. The activation energy was 125.92kJ/mol. The hydrolysis of the formoxyl of TADFIW easily took place from the view of thermodynamics. The transition state of the hydrolysis reaction of one acetyl was designed. The activation energy was 158.76kJ/mol. The formoxyl had a prior reaction over acetyl in TADFIW.

Original language	English
Pages (from-to)	21-25
Number of pages	5
Journal	Huozhayao Xuebao/Chinese Journal of Explosives and Propellants
Volume	34
Issue number	6
Publication status	Published - Dec 2011

Keywords

Density functional theory
Hydrolysis reaction
Quantum chemistry
TADFIW

Cite this

Si, Z. M., Jin, S. H., Li, L. J., Sun, S. Z., & Wu, M. J. (2011). Density functional theory on the hydrolysis mechanism of TADFIW. Huozhayao Xuebao/Chinese Journal of Explosives and Propellants, 34(6), 21-25.

@article{436a0b6e97464f8597890c2ea0f65fbb,

title = "Density functional theory on the hydrolysis mechanism of TADFIW",

abstract = "The hydrolysis mechanism of formoxyl of TADFIW was studied by a density-functional theory method in B3LYP/6-31G(d, p) level. The results showed that, when hydrolysis reaction of formoxyl of TADFIW took place, the oxygen atom of carbon-oxygen double bond had negative charges with 0.619e, while the carbon atom had positive charges with 0.471e in transition state. The carbon atom of formoxyl was attacked by the nucleophilic reagent water molecule. The bond length of carbon-nitrogen increased from 0.1310mm to 0.1491mm.One hydrogen atom of water molecule was separated from the oxygen atom and transferred to the nitrogen atom. The activation energy was 125.92kJ/mol. The hydrolysis of the formoxyl of TADFIW easily took place from the view of thermodynamics. The transition state of the hydrolysis reaction of one acetyl was designed. The activation energy was 158.76kJ/mol. The formoxyl had a prior reaction over acetyl in TADFIW.",

keywords = "Density functional theory, Hydrolysis reaction, Quantum chemistry, TADFIW",

author = "Si, {Zhen Mei} and Jin, {Shao Hua} and Li, {Li Jie} and Sun, {Sui Zhou} and Wu, {Min Jie}",

year = "2011",

month = dec,

language = "English",

volume = "34",

pages = "21--25",

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

issn = "1007-7812",

publisher = "China Ordnance Industry Corporation",

number = "6",

}

TY - JOUR

T1 - Density functional theory on the hydrolysis mechanism of TADFIW

AU - Si, Zhen Mei

AU - Jin, Shao Hua

AU - Li, Li Jie

AU - Sun, Sui Zhou

AU - Wu, Min Jie

PY - 2011/12

Y1 - 2011/12

N2 - The hydrolysis mechanism of formoxyl of TADFIW was studied by a density-functional theory method in B3LYP/6-31G(d, p) level. The results showed that, when hydrolysis reaction of formoxyl of TADFIW took place, the oxygen atom of carbon-oxygen double bond had negative charges with 0.619e, while the carbon atom had positive charges with 0.471e in transition state. The carbon atom of formoxyl was attacked by the nucleophilic reagent water molecule. The bond length of carbon-nitrogen increased from 0.1310mm to 0.1491mm.One hydrogen atom of water molecule was separated from the oxygen atom and transferred to the nitrogen atom. The activation energy was 125.92kJ/mol. The hydrolysis of the formoxyl of TADFIW easily took place from the view of thermodynamics. The transition state of the hydrolysis reaction of one acetyl was designed. The activation energy was 158.76kJ/mol. The formoxyl had a prior reaction over acetyl in TADFIW.

AB - The hydrolysis mechanism of formoxyl of TADFIW was studied by a density-functional theory method in B3LYP/6-31G(d, p) level. The results showed that, when hydrolysis reaction of formoxyl of TADFIW took place, the oxygen atom of carbon-oxygen double bond had negative charges with 0.619e, while the carbon atom had positive charges with 0.471e in transition state. The carbon atom of formoxyl was attacked by the nucleophilic reagent water molecule. The bond length of carbon-nitrogen increased from 0.1310mm to 0.1491mm.One hydrogen atom of water molecule was separated from the oxygen atom and transferred to the nitrogen atom. The activation energy was 125.92kJ/mol. The hydrolysis of the formoxyl of TADFIW easily took place from the view of thermodynamics. The transition state of the hydrolysis reaction of one acetyl was designed. The activation energy was 158.76kJ/mol. The formoxyl had a prior reaction over acetyl in TADFIW.

KW - Density functional theory

KW - Hydrolysis reaction

KW - Quantum chemistry

KW - TADFIW

UR - http://www.scopus.com/inward/record.url?scp=84863847818&partnerID=8YFLogxK

M3 - Article

AN - SCOPUS:84863847818

SN - 1007-7812

VL - 34

SP - 21

EP - 25

JO - Huozhayao Xuebao/Chinese Journal of Explosives and Propellants

JF - Huozhayao Xuebao/Chinese Journal of Explosives and Propellants

IS - 6

ER -

Density functional theory on the hydrolysis mechanism of TADFIW

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Keywords

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