Isomerization reaction and kinetics of dihydro-tetrazine

Xiao Qing Niu; Jian Guo Zhang; Kun Wang; Shao Wen Zhang; Yuan Jie Shu; Tong Lai Zhang; Zun Ning Zhou; Li Yang

Isomerization reaction and kinetics of dihydro-tetrazine

Xiao Qing Niu^*, Jian Guo Zhang, Kun Wang, Shao Wen Zhang, Yuan Jie Shu, Tong Lai Zhang, Zun Ning Zhou, Li Yang

^*Corresponding author for this work

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

1 Citation (Scopus)

Abstract

The mechanism of hydrogen transfer isomerization reactions for dihydro-tetrazine is studied by Gaussian03 program. The optimized structures and the frequencies of all the stationary points are calculated at the B3LYP/6-311 + +G** level. The minimum-energy paths are obtained by using the intrinsic reaction coordinate (IRC) theory. The reaction potential energy curve is obtained by CCSD (T)/6-311 + + G** level. The rate constants are evaluated over a wide temperature region from 200 to 2 500 K using TST, TST/Eckart, CVT, CVT/ SCT, and CVT/ZCT theories. Analysis of the energetic parameters indicates that the reaction is an endothermic and unspontaneous process at the room temperature. The obtained results indicate that the variational effects are small over the whole temperature range, while the tunneling effects are remarkable at low temperature (200K<T <500K).

Original language	English
Pages (from-to)	34-38
Number of pages	5
Journal	Huozhayao Xuebao/Chinese Journal of Explosives and Propellants
Volume	33
Issue number	6
Publication status	Published - 2010

Keywords

Dihydro-tetrazine
Isomerization reactions
Kinetics
Physical chemistry
Potential energy surface
Rate constants
Transition states

Cite this

@article{435220be40164d9c8772430560b7d995,

title = "Isomerization reaction and kinetics of dihydro-tetrazine",

abstract = "The mechanism of hydrogen transfer isomerization reactions for dihydro-tetrazine is studied by Gaussian03 program. The optimized structures and the frequencies of all the stationary points are calculated at the B3LYP/6-311 + +G** level. The minimum-energy paths are obtained by using the intrinsic reaction coordinate (IRC) theory. The reaction potential energy curve is obtained by CCSD (T)/6-311 + + G** level. The rate constants are evaluated over a wide temperature region from 200 to 2 500 K using TST, TST/Eckart, CVT, CVT/ SCT, and CVT/ZCT theories. Analysis of the energetic parameters indicates that the reaction is an endothermic and unspontaneous process at the room temperature. The obtained results indicate that the variational effects are small over the whole temperature range, while the tunneling effects are remarkable at low temperature (200K",

keywords = "Dihydro-tetrazine, Isomerization reactions, Kinetics, Physical chemistry, Potential energy surface, Rate constants, Transition states",

author = "Niu, {Xiao Qing} and Zhang, {Jian Guo} and Kun Wang and Zhang, {Shao Wen} and Shu, {Yuan Jie} and Zhang, {Tong Lai} and Zhou, {Zun Ning} and Li Yang",

year = "2010",

language = "English",

volume = "33",

pages = "34--38",

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

issn = "1007-7812",

publisher = "China Ordnance Industry Corporation",

number = "6",

}

TY - JOUR

T1 - Isomerization reaction and kinetics of dihydro-tetrazine

AU - Niu, Xiao Qing

AU - Zhang, Jian Guo

AU - Wang, Kun

AU - Zhang, Shao Wen

AU - Shu, Yuan Jie

AU - Zhang, Tong Lai

AU - Zhou, Zun Ning

AU - Yang, Li

PY - 2010

Y1 - 2010

N2 - The mechanism of hydrogen transfer isomerization reactions for dihydro-tetrazine is studied by Gaussian03 program. The optimized structures and the frequencies of all the stationary points are calculated at the B3LYP/6-311 + +G** level. The minimum-energy paths are obtained by using the intrinsic reaction coordinate (IRC) theory. The reaction potential energy curve is obtained by CCSD (T)/6-311 + + G** level. The rate constants are evaluated over a wide temperature region from 200 to 2 500 K using TST, TST/Eckart, CVT, CVT/ SCT, and CVT/ZCT theories. Analysis of the energetic parameters indicates that the reaction is an endothermic and unspontaneous process at the room temperature. The obtained results indicate that the variational effects are small over the whole temperature range, while the tunneling effects are remarkable at low temperature (200K

AB - The mechanism of hydrogen transfer isomerization reactions for dihydro-tetrazine is studied by Gaussian03 program. The optimized structures and the frequencies of all the stationary points are calculated at the B3LYP/6-311 + +G** level. The minimum-energy paths are obtained by using the intrinsic reaction coordinate (IRC) theory. The reaction potential energy curve is obtained by CCSD (T)/6-311 + + G** level. The rate constants are evaluated over a wide temperature region from 200 to 2 500 K using TST, TST/Eckart, CVT, CVT/ SCT, and CVT/ZCT theories. Analysis of the energetic parameters indicates that the reaction is an endothermic and unspontaneous process at the room temperature. The obtained results indicate that the variational effects are small over the whole temperature range, while the tunneling effects are remarkable at low temperature (200K

KW - Dihydro-tetrazine

KW - Isomerization reactions

KW - Kinetics

KW - Physical chemistry

KW - Potential energy surface

KW - Rate constants

KW - Transition states

UR - http://www.scopus.com/inward/record.url?scp=79952271367&partnerID=8YFLogxK

M3 - Article

AN - SCOPUS:79952271367

SN - 1007-7812

VL - 33

SP - 34

EP - 38

JO - Huozhayao Xuebao/Chinese Journal of Explosives and Propellants

JF - Huozhayao Xuebao/Chinese Journal of Explosives and Propellants

IS - 6

ER -

Isomerization reaction and kinetics of dihydro-tetrazine

Abstract

Keywords

Other files and links

Fingerprint

Cite this