Theoretical study of the mechanism of thermal decomposition of carbonate esters in the gas phase

2004 ◽  
Vol 18 (2) ◽  
pp. 134-141 ◽  
Author(s):  
Rafael Notario ◽  
Jairo Quijano ◽  
Claudia Sánchez ◽  
Ederley Vélez
Keyword(s):  
Thermal Decomposition ◽  
Gas Phase ◽  
Theoretical Study ◽  
Mechanism Of Thermal Decomposition

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 reaction mechanism of thermal decomposition of dialkyl peroxides

2018 ◽  
Vol 1135 ◽  
pp. 11-17 ◽  
Author(s):  
Yuqing Ni ◽  
Yong Pan ◽  
Jiandu Zhang ◽  
Xiaochen Gu ◽  
Xuhai Pan ◽  
...  
Keyword(s):  
Thermal Decomposition ◽  
Reaction Mechanism ◽  
Theoretical Study ◽  
Mechanism Of Thermal Decomposition ◽  
Dialkyl Peroxides

Computational study of the mechanism of thermal decomposition of xanthates in the gas phase (the Chugaev reaction)

2008 ◽  
Vol 21 (9) ◽  
pp. 797-807 ◽  
Author(s):  
Ederley Vélez ◽  
Jairo Quijano ◽  
Rafael Notario ◽  
Juliana Murillo ◽  
Juan F. Ramírez
Keyword(s):  
Thermal Decomposition ◽  
Gas Phase ◽  
Computational Study ◽  
Mechanism Of Thermal Decomposition

Theoretical study on thermal decomposition kinetics of allyl formates in the gas phase

2013 ◽  
Vol 1019 ◽  
pp. 48-54 ◽  
Author(s):  
José R. Mora ◽  
Carmen Daniris Perez ◽  
Alexis Maldonado ◽  
Marcos Loroño ◽  
Tania Córdova ◽  
...  
Keyword(s):  
Thermal Decomposition ◽  
Gas Phase ◽  
Theoretical Study ◽  
Decomposition Kinetics ◽  
Thermal Decomposition Kinetics ◽  
Kinetics Of
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