scholarly journals Kinetic Modeling of the Gas Phase Decomposition of Germane by Computational Chemistry Techniques

1995 ◽  
Vol 05 (C5) ◽  
pp. C5-71-C5-77 ◽  
Author(s):  
M. Hierlemann ◽  
H. Simka ◽  
K. F. Jensen ◽  
M. Utz
Keyword(s):  
Computational Chemistry ◽  
Gas Phase ◽  
Kinetic Modeling ◽  
Phase Decomposition

scholarly journals Connecting Gas-Phase Computational Chemistry to Condensed Phase Kinetic Modeling: The State-of-the-Art

Polymers ◽  
2021 ◽  
Vol 13 (18) ◽  
pp. 3027
Author(s):  
Mariya Edeleva ◽  
Paul H.M. Van Steenberge ◽  
Maarten K. Sabbe ◽  
Dagmar R. D’hooge
Keyword(s):  
Computational Chemistry ◽  
Gas Phase ◽  
Kinetic Modeling ◽  
Condensed Phase ◽  
Controlled Radical Polymerization ◽  
Rate Coefficients ◽  
Present Contribution ◽  
Competitive Reactions ◽  
Concentration Changes ◽  
Phase Systems

In recent decades, quantum chemical calculations (QCC) have increased in accuracy, not only providing the ranking of chemical reactivities and energy barriers (e.g., for optimal selectivities) but also delivering more reliable equilibrium and (intrinsic/chemical) rate coefficients. This increased reliability of kinetic parameters is relevant to support the predictive character of kinetic modeling studies that are addressing actual concentration changes during chemical processes, taking into account competitive reactions and mixing heterogeneities. In the present contribution, guidelines are formulated on how to bridge the fields of computational chemistry and chemical kinetics. It is explained how condensed phase systems can be described based on conventional gas phase computational chemistry calculations. Case studies are included on polymerization kinetics, considering free and controlled radical polymerization, ionic polymerization, and polymer degradation. It is also illustrated how QCC can be directly linked to material properties.

A vibrational spectroscopic and computational study of the structures of protonated imidacloprid and its fragmentation products in the gas phase

2021 ◽  
Vol 23 (5) ◽  
pp. 3377-3388
Author(s):  
Kelsey J. Menard ◽  
Jonathan Martens ◽  
Travis D. Fridgen
Keyword(s):  
Computational Chemistry ◽  
Gas Phase ◽  
Vibrational Spectroscopy ◽  
Computational Study ◽  
Unimolecular Decomposition ◽  
Decomposition Products

Vibrational spectroscopy and computational chemistry studies were combined with the aim of elucidating the structures of protonated imidacloprid (pIMI), and its unimolecular decomposition products.

A Critique of Gas Phase Propane Radiolysis Based on Kinetic Modeling

1991 ◽  
Vol 55 (3) ◽  
Author(s):  
Avinash K. Gupta ◽  
Robert J. Hanrahan
Keyword(s):  
Gas Phase ◽  
Kinetic Modeling

Catalysis by hydrogen halides in the gas phase. XIX. 2,3-Dimethylbutan-2-ol and hydrogen bromide

1968 ◽  
Vol 21 (10) ◽  
pp. 2385 ◽  
Author(s):  
RL Johnson ◽  
VR Stimson
Keyword(s):  
Gas Phase ◽  
Arrhenius Equation ◽  
Hydrogen Bromide ◽  
Phase Decomposition ◽  
Hydrogen Halides ◽  
First Order

The gas-phase decomposition of 2,3-dimethylbutan-2-ol into 2,3-dimethylbut-1-ene, 2,3-dimethylbut-2-ene, and water, catalysed by hydrogen bromide at 303-400�, is described. The rate is first-order in each reactant and the Arrhenius equation k2 = 1011.88 exp(-26490/RT) sec-l ml mole-1 is followed. The olefins appear to be in their equilibrium proportions. The effects of substitutions in the alcohol at Cα and Cβ on the rate are discussed.

scholarly journals Gas-phase aluminium acetylacetonate decomposition: Revision of the current mechanism by VUV synchrotron radiation

2021 ◽  
Author(s):  
Sebastian Grimm ◽  
Seung-Jin Baik ◽  
Patrick Hemberger ◽  
Andras Bodi ◽  
Andreas Kempf ◽  
...  
Keyword(s):  
Chemical Vapor Deposition ◽  
Synchrotron Radiation ◽  
Gas Phase ◽  
Vapor Deposition ◽  
Aluminium Oxide ◽  
Chemical Vapor ◽  
Phase Decomposition ◽  
Common Precursor ◽  
Current Mechanism

Although aluminium acetylacetonate, Al(C5H7O2)3, is a common precursor for chemical vapor deposition (CVD) of aluminium oxide, its gas phase decomposition is not very well investigated. Here, we studied its thermal...

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