Experimental and quantum-chemical study of the mechanism of oxidation of 5-hydroxy-6-methyl-uracil by molecular oxygen in the presence of copper(II) ions

2009 ◽  
Vol 45 (4) ◽  
pp. 461-467 ◽  
Author(s):  
Yu. I. Murinov ◽  
T. R. Nugumanov ◽  
S. P. Ivanov ◽  
M. E. Kletskii ◽  
I. F. Kamaletdinov ◽  
...  
Keyword(s):  
Molecular Oxygen ◽  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Mechanism Of Oxidation

WHY DNA ELECTRICAL PROPERTIES CHANGE ON MOLECULAR OXYGEN DOPING: A QUANTUM-CHEMICAL STUDY

2004 ◽  
Vol 18 (16) ◽  
pp. 785-790 ◽  
Author(s):  
E. B. STARIKOV
Keyword(s):  
Electrical Properties ◽  
Molecular Oxygen ◽  
Electrical Conduction ◽  
Base Pair ◽  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Chemical Mechanisms ◽  
Physico Chemical ◽  
Insight Into

A detailed semiempirical quantum-chemical study is reported on homogeneous adenosine-thymidine and guanosine-cytidine base pair steps, both pure ones and their complexes with oxygen molecules. The results of this study help gain detailed insight into physico-chemical mechanisms of electrical conduction control in DNA molecules when doping them with molecular oxygen or related molecules.

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.

scholarly journals Elementary acts of the reaction of molecular oxygen recovery over nitrogen-doped sp2-carbon cluster: quantum chemical study

Surface ◽  
2017 ◽  
Vol 9(24) ◽  
pp. 14-27
Author(s):  
E. N. Demyanenko ◽  
◽  
O. S. Karpenko ◽  
V. V. Lobanov ◽  
N. T. Kartel ◽  
...  
Keyword(s):  
Molecular Oxygen ◽  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Carbon Cluster ◽  
Nitrogen Doped

A quantum chemical study of the acidity of acetylene and 1,2-dihydrobuckminsterfullerene de-rivatives

2018 ◽  
Vol 59 (1) ◽  
pp. 51-53
Author(s):  
M. V. Makarova ◽  
◽  
S. G. Semenov ◽  
R. R. Kostikov ◽  
◽  
...  
Keyword(s):  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Chemical Study
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