Theoretical Study of Thermal Decomposition Mechanisms of Isoxazole

1997 ◽  
Vol 101 (39) ◽  
pp. 7231-7235 ◽  
Author(s):  
James Higgins ◽  
Xuefeng Zhou ◽  
Ruifeng Liu
Keyword(s):  
Thermal Decomposition ◽  
Theoretical Study ◽  
Decomposition Mechanisms

scholarly journals Thermal decomposition mechanisms of 1 H -1,2,4-triazole derivatives: A theoretical study

2017 ◽  
Vol 50 ◽  
pp. 37-54 ◽  
Author(s):  
Wasana Kowhakul ◽  
Daisuke Inoue ◽  
Yuki Nakagawa ◽  
Hiroshi Masamoto ◽  
Mikiji Shigematsu
Keyword(s):  
Thermal Decomposition ◽  
Theoretical Study ◽  
Triazole Derivatives ◽  
Decomposition Mechanisms

Thermal decomposition mechanisms of nitro-1,2,4-triazoles: A theoretical study

2006 ◽  
Vol 55 (8) ◽  
pp. 1388-1410 ◽  
Author(s):  
V. L. Korolev ◽  
T. V. Petukhova ◽  
T. S. Pivina ◽  
A. A. Porollo ◽  
A. B. Sheremetev ◽  
...  
Keyword(s):  
Thermal Decomposition ◽  
Theoretical Study ◽  
Decomposition Mechanisms

scholarly journals Theoretical study of the pyrolysis of β-1,4-xylan: a detailed investigation on unimolecular concerted reactions

2021 ◽  
Vol 23 (4) ◽  
pp. 2605-2621
Author(s):  
M. Goussougli ◽  
B. Sirjean ◽  
P.-A. Glaude ◽  
R. Fournet
Keyword(s):  
Thermal Decomposition ◽  
Theoretical Study ◽  
First Time

A theoretical study of the thermal decomposition of β-1,4-xylan, a model polymer of hemicelluloses, is proposed for the first time.

Theoretical Study on Thermal Hazardous Properties of C18H10O11 and C18H18O7 Organic Peroxides

2013 ◽  
Vol 787 ◽  
pp. 301-305
Author(s):  
Yun Bo He ◽  
Wei Wang ◽  
Shi Xiong Wang ◽  
Xiang Jun Yang ◽  
Hong Guo
Keyword(s):  
Molecular Structure ◽  
Thermal Decomposition ◽  
Quantum Chemistry ◽  
Organic Compounds ◽  
Theoretical Study ◽  
Organic Peroxides ◽  
Quantum Chemistry Calculation ◽  
The Past ◽  
Chemistry Calculation ◽  
The Stability

The thermal decomposition of organic peroxides are widely used as coagulant for organic compounds, however, its thermal hazardous characteristics have already caused serious accidents in chemical industries, which limited its application in much more strict conditions. Organic peroxides of C18H10O11 and C18H18O7 are two new candidates fitted for industrial explosive. However, as we best known there is little reports available on the geometry structure in the past decades. In this work, by means of quantum chemistry calculation, the relation of safety with molecular structure of C18H10O11 and C18H18O7 are discussed. The molecules with more activity O and the activity part more dispersedly exhibit higher stable, and the configuration has good safety. All the energy of molecule b is higher than that of molecule a. The stability of different configurations are 6a>7a>8a>9a>5a>1a>4a>3a=2a and 1b>7b>5b>6b>4b>2b>3b>8b, respectively, suggesting the structures of 6a,3a,2a,1b,8b exhibit high safety.

Experimental and Theoretical Study on the Thermal Decomposition of C3H6 (Propene)

2015 ◽  
Vol 119 (8) ◽  
pp. 1229-1237 ◽  
Author(s):  
Wei-Chung Hung ◽  
Chieh-Ying Tsai ◽  
Hiroyuki Matsui ◽  
Niann-Shiah Wang ◽  
Akira Miyoshi
Keyword(s):  
Thermal Decomposition ◽  
Theoretical Study

Understanding the Decomposition Mechanisms of LiNH2, Mg(NH2)2, and NaNH2: A Joint Experimental and Theoretical Study

2019 ◽  
Vol 123 (30) ◽  
pp. 18180-18186 ◽  
Author(s):  
Huai-Jun Lin ◽  
Peng Zhang ◽  
Yan-Xiong Fang ◽  
Yu-Jun Zhao ◽  
Haichang Zhong ◽  
...  
Keyword(s):  
Theoretical Study ◽  
Decomposition Mechanisms
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