Theoretical Study of the Primary Processes in the Thermal Decomposition of Hydrazinium Nitroformate

2009 ◽  
Vol 113 (41) ◽  
pp. 11067-11074 ◽  
Author(s):  
Vitaly G. Kiselev ◽  
Nina P. Gritsan
Keyword(s):  
Thermal Decomposition ◽  
Theoretical Study ◽  
Hydrazinium Nitroformate

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

Molecular modelling approach to elucidate the thermal decomposition routes of vanillin

2017 ◽  
Vol 41 (17) ◽  
pp. 8845-8859 ◽  
Author(s):  
Anand Mohan Verma ◽  
Nanda Kishore
Keyword(s):  
Thermal Decomposition ◽  
Gas Phase ◽  
Molecular Modelling ◽  
Model Compound ◽  
Theoretical Study ◽  
Reaction Pathways ◽  
Competitive Reaction ◽  
Bio Oil ◽  
Solvation Models ◽  
Modelling Approach

Gas phase pyrolytic studies of vanillin, which is a promising model compound of lignin-derived bio-oil, were performed using the B3LYP/6-311+g(d,p) level of theory under the DFT framework. This theoretical study unravels and elucidates the competitive reaction pathways for the production of various products and their kinetics. The reaction kinetics are presented using both gas phase and solvation models.

Theoretical study on thermal decomposition of azoisobutyronitrile in ground state

2004 ◽  
Vol 47 (5) ◽  
pp. 373-380
Author(s):  
Chengke Sun ◽  
Hongmei Zhao ◽  
Zonghe Li
Keyword(s):  
Thermal Decomposition ◽  
Ground State ◽  
Theoretical Study

Theoretical study on the thermal decomposition of pyridine

Fuel ◽  
2000 ◽  
Vol 79 (3-4) ◽  
pp. 449-457 ◽  
Author(s):  
Yoshihiko Ninomiya ◽  
Zhongbing Dong ◽  
Yoshizo Suzuki ◽  
Jugo Koketsu
Keyword(s):  
Thermal Decomposition ◽  
Theoretical Study

Theoretical Study of Thermal Decomposition Mechanism of Oxalic Acid

1997 ◽  
Vol 101 (14) ◽  
pp. 2702-2708 ◽  
Author(s):  
James Higgins ◽  
Xuefeng Zhou ◽  
Ruifeng Liu ◽  
Thomas T.-S. Huang
Keyword(s):  
Thermal Decomposition ◽  
Oxalic Acid ◽  
Theoretical Study ◽  
Decomposition Mechanism ◽  
Thermal Decomposition Mechanism
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