scholarly journals Automatic mechanism generation for pyrolysis of di-tert-butyl sulfide

2016 ◽  
Vol 18 (31) ◽  
pp. 21651-21658 ◽  
Author(s):  
Caleb A. Class ◽  
Mengjie Liu ◽  
Aäron G. Vandeputte ◽  
William H. Green
Keyword(s):  
Thermal Decomposition ◽  
Reaction Mechanism ◽  
Ab Initio ◽  
Reaction Networks ◽  
Tert Butyl ◽  
Reaction Mechanism Generator ◽  
Automatic Mechanism

The automated Reaction Mechanism Generator (RMG), using rate parameters derived from ab initio CCSD(T) calculations, is used to build reaction networks for the thermal decomposition of di-tert-butyl sulfide.

Oxidation of Disilenes: Experimental and Theoretical Studies

1994 ◽  
Vol 49 (12) ◽  
pp. 1737-1742 ◽  
Author(s):  
Kirsten L. McKillop ◽  
Robert West ◽  
Timothy Clark ◽  
Heinz Hofmann
Keyword(s):  
Reaction Mechanism ◽  
Ab Initio ◽  
Product Distribution ◽  
Theoretical Studies ◽  
Mo Calculations ◽  
Tert Butyl ◽  
Ab Initio Mo Calculations ◽  
Ab Initio Mo ◽  
Experimental And Theoretical Studies

The oxidation of E-1,2-di-tert-butyl-1,2-dimesityl disilene (1) in benzene by gaseous dioxygen to give 2 and 3 has been studied at various temperatures and with rapid or slow addition of oxygen. The effect of various additives (amines, phosphines, THF) on the product distribution was also investigated. Ab initio MO calculations were carried out on the oxidation of H2Si=SiH2 with triplet oxygen. These led to a proposed reaction mechanism for the oxidation of 1, in which the initial intermediate is a disileneperoxy biradical 6′, which can close to give 2 or react with another molecule of disilene to give ultimately 3.

Reaction Mechanism Generator v3.0: Advances in Automatic Mechanism Generation

2020 ◽  
Author(s):  
Mengjie Liu ◽  
Alon Grinberg Dana ◽  
Matthew Johnson ◽  
Mark Goldman ◽  
Agnes Jocher ◽  
...  
Keyword(s):  
Reaction Mechanism ◽  
Kinetic Parameters ◽  
Important Change ◽  
Elementary Reactions ◽  
Chemical Systems ◽  
Chemical Mechanisms ◽  
Computational Performance ◽  
Reaction Mechanism Generator ◽  
Automatic Mechanism ◽  
Global Uncertainty

In chemical kinetics research, kinetic models containing hundreds of species and tens of thousands of elementary reactions are commonly used to understand and predict the behavior of reactive chemical systems. Reaction Mechanism Generator (RMG) is a software suite developed to automatically generate such models by incorporating and extrapolating from a database of known thermochemical and kinetic parameters. Here, we present the recent version 3 release of RMG and highlight improvements since the previously published description of RMG v1.0. One important change is that RMG v3.0 is now Python 3 compatible, which supports the most up-to-date versions of cheminformatics and machine learning packages that RMG depends on. Additionally, RMG can now generate heterogeneous catalysis models, in addition to the previously available gas- and liquid-phase capabilities. For model analysis, new methods for local and global uncertainty analysis have been implemented to supplement first-order sensitivity analysis. The RMG database of thermochemical and kinetic parameters has been significantly expanded to cover more types of chemistry. The present release also includes parallelization for reaction generation and on-the-fly quantum calculations, and a new molecule isomorphism approach to improve computational performance. Overall, RMG v3.0 includes many changes which improve the accuracy of the generated chemical mechanisms and allow for exploration of a wider range of chemical systems.

Reaction Mechanism Generator v3.0: Advances in Automatic Mechanism Generation

2021 ◽  
Author(s):  
Mengjie Liu ◽  
Alon Grinberg Dana ◽  
Matthew S. Johnson ◽  
Mark J. Goldman ◽  
Agnes Jocher ◽  
...  
Keyword(s):  
Reaction Mechanism ◽  
Reaction Mechanism Generator ◽  
Automatic Mechanism

Reaction Mechanism Generator v3.0: Advances in Automatic Mechanism Generation

2020 ◽  
Author(s):  
Mengjie Liu ◽  
Alon Grinberg Dana ◽  
Matthew Johnson ◽  
Mark Goldman ◽  
Agnes Jocher ◽  
...  
Keyword(s):  
Reaction Mechanism ◽  
Kinetic Parameters ◽  
Important Change ◽  
Elementary Reactions ◽  
Chemical Systems ◽  
Chemical Mechanisms ◽  
Computational Performance ◽  
Reaction Mechanism Generator ◽  
Automatic Mechanism ◽  
Global Uncertainty

In chemical kinetics research, kinetic models containing hundreds of species and tens of thousands of elementary reactions are commonly used to understand and predict the behavior of reactive chemical systems. Reaction Mechanism Generator (RMG) is a software suite developed to automatically generate such models by incorporating and extrapolating from a database of known thermochemical and kinetic parameters. Here, we present the recent version 3 release of RMG and highlight improvements since the previously published description of RMG v1.0. One important change is that RMG v3.0 is now Python 3 compatible, which supports the most up-to-date versions of cheminformatics and machine learning packages that RMG depends on. Additionally, RMG can now generate heterogeneous catalysis models, in addition to the previously available gas- and liquid-phase capabilities. For model analysis, new methods for local and global uncertainty analysis have been implemented to supplement first-order sensitivity analysis. The RMG database of thermochemical and kinetic parameters has been significantly expanded to cover more types of chemistry. The present release also includes parallelization for reaction generation and on-the-fly quantum calculations, and a new molecule isomorphism approach to improve computational performance. Overall, RMG v3.0 includes many changes which improve the accuracy of the generated chemical mechanisms and allow for exploration of a wider range of chemical systems.

Ab Initio Calculation on the Reaction Mechanism of “Radical-Controlled” Oxidative Polymerization of Phenols

2004 ◽  
Vol 77 (4) ◽  
pp. 813-818 ◽  
Author(s):  
Masaaki Kubota ◽  
Akinobu Shiga ◽  
Hideyuki Higashimura ◽  
Kiyoshi Fujisawa ◽  
Yoshihiko Moro-oka ◽  
...  
Keyword(s):  
Reaction Mechanism ◽  
Ab Initio ◽  
Ab Initio Calculation ◽  
Oxidative Polymerization

Thermal decomposition of trimethylsilyl tert-butyl persuccinate

1981 ◽  
Vol 30 (12) ◽  
pp. 2333-2336
Author(s):  
G. A. Razuvaev ◽  
G. V. Basova ◽  
O. S. D′yachkovskaya ◽  
V. A. Dodonov ◽  
S. V. Krasnodubskaya
Keyword(s):  
Thermal Decomposition ◽  
Tert Butyl

Tri(tert-butyl)phosphinoxid, -imin, -methylen und -boran / Tri(tert-butyl)phosphine Oxide, Imine, Methylene and Borane

1978 ◽  
Vol 33 (12) ◽  
pp. 1556-1558 ◽  
Author(s):  
Hubert Schmidbaur ◽  
Günter Blaschke
Keyword(s):  
Thermal Decomposition ◽  
Phosphine Oxide ◽  
Steric Hindrance ◽  
Reductive Elimination ◽  
Tert Butyl

Abstract Tri(tert-butyl)phosphine Oxide, Imine, Methylene, Borane Tri(tert-butyl)phosphine oxide, imine, methylene and borane have been prepared and their properties investigated. The imine is chemically inert due to strong steric hindrance. Its thermal decomposition at 200 °C leads to tri(tert-butyl)-pliosphine, in contrast to the methylene analogue which undergoes reductive elimination of isobutene. Both the oxide and borane are thermally very stable (> 250 °C).

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