Reactions of Dimethyl Ether with Atomic Oxygen:  A Matrix Isolation and a Quantum Chemical Study

1999 ◽  
Vol 103 (19) ◽  
pp. 3693-3705 ◽  
Author(s):  
Roman Wrobel ◽  
Wolfram Sander ◽  
Elfi Kraka ◽  
Dieter Cremer
Keyword(s):  
Dimethyl Ether ◽  
Quantum Chemical ◽  
Atomic Oxygen ◽  
Matrix Isolation ◽  
Quantum Chemical Study ◽  
Chemical Study

Photo-induced isomerization of three nitrotoluene isomers: A matrix-isolation infrared spectroscopic and quantum-chemical study

2012 ◽  
Vol 392 (1) ◽  
pp. 198-204 ◽  
Author(s):  
Chaoyang Zhang ◽  
Mohua Chen ◽  
Guanjun Wang ◽  
Xiaolin Wang ◽  
Mingfei Zhou
Keyword(s):  
Quantum Chemical ◽  
Matrix Isolation ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Infrared Spectroscopic

scholarly journals Extending the Row of Lanthanide Tetrafluorides: A Combined Matrix-Isolation and Quantum-Chemical Study

2016 ◽  
Vol 22 (7) ◽  
pp. 2406-2416 ◽  
Author(s):  
Thomas Vent-Schmidt ◽  
Zongtang Fang ◽  
Zachary Lee ◽  
David Dixon ◽  
Sebastian Riedel
Keyword(s):  
Quantum Chemical ◽  
Matrix Isolation ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Combined Matrix

scholarly journals Quantum chemical study of the mechanism of oxidation of C15H9 by atomic oxygen

2018 ◽  
Vol 209 ◽  
pp. 00008
Author(s):  
Galiya Galimova ◽  
Valeriy Azyazov ◽  
Alexander Mebel
Keyword(s):  
Carbon Monoxide ◽  
Quantum Chemical ◽  
Atomic Oxygen ◽  
Fossil Fuels ◽  
Environmental Problem ◽  
Quantum Chemical Study ◽  
Soot Oxidation ◽  
Chemical Study ◽  
Reaction Pathways ◽  
Mechanism Of Oxidation

An important environmental problem related to the use of fossil fuels is the formation of soot during combustion. Mechanisms of soot oxidation, which alleviates its emission into the environment, are not fully understood. The reaction of O with a radical C15H9 may play an important role in combustion. In this article, the C15H9 molecule was chosen as a model of soot surface. The paper discusses various pathways resulting from the C15H9 + O reaction. Relative energies, frequencies and optimal geometries of the reactants, products, intermediates and transition states of the C15H9 + O reaction have been calculated using the quantum-chemical Gaussian and Molpro program packages. The reaction pathways leading to carbon monoxide CO elimination have been found and dscussed.

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