Hydrogen atom abstraction reactions of the sugar moiety of 2′-deoxyguanosine with an OH radical: A quantum chemical study

2011 ◽  
Vol 111 (9) ◽  
pp. 2160-2169 ◽  
Author(s):  
P. K. Shukla ◽  
N. Kumar ◽  
P. C. Mishra
Keyword(s):  
Hydrogen Atom ◽  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Hydrogen Atom Abstraction ◽  
Oh Radical ◽  
Sugar Moiety

scholarly journals An approach to quantum chemical consideration of "hydride" transfer reaction

2004 ◽  
Vol 69 (6) ◽  
pp. 431-439 ◽  
Author(s):  
Alexei Pankratov ◽  
Boris Drevko
Keyword(s):  
Hydrogen Atom ◽  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Hydrogen Atom Transfer ◽  
Ionization Potentials ◽  
Ion Transfer ◽  
Free Energies ◽  
Hydride Ion ◽  
Hydride Ion Transfer

An approach to the quantum chemical study of "hydride ion" transfer has been proposed, according to which the sequences of changes in ionization potentials, enthalpies and free energies of the affinities to the hydride ion, to the hydrogen atom and to the proton of substrates molecules and their derivatives (cations, radicals, anions), are compared with the experimentally substantiated series of "hydride" mobility. It has been established that the experimental series of "hydride" mobility for six chalcogenopyrans based on "semicyclic" 1,5-diketones is in conformity with the computed ionization potentials of themolecules, and with the affinity of the corresponding radicals to the hydrogen atom involved in the transfer. The direct splitting-out of the hydride ion and the primary deprotonation of the substrates followed by the withdrawal of two electrons was elucidated to be unlikely. Feasible are the mechanisms of "hydride" mobility, the first step of which consists of electron or hydrogen atom transfer from the chalcogenopyrans molecules.

Quantum chemical study on the reaction mechanism of OBrO radical with OH radical

2010 ◽  
Vol 22 (6) ◽  
pp. 611-615 ◽  
Author(s):  
Min Zhao ◽  
Yan-Ling Zhao ◽  
Peng-Jun Liu ◽  
Ying-Fei Chang ◽  
Xiu-Mei Pan ◽  
...  
Keyword(s):  
Reaction Mechanism ◽  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Oh Radical

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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