Theoretical Study of the Reactions of CF3OCHF2 with the Hydroxyl Radical and the Chlorine Atom

ChemPhysChem ◽  
2004 ◽  
Vol 5 (9) ◽  
pp. 1336-1344 ◽  
Author(s):  
Jia-yan Wu ◽  
Jing-yao Liu ◽  
Ze-sheng Li ◽  
Chia-chung Sun
Keyword(s):  
Hydroxyl Radical ◽  
Chlorine Atom ◽  
Theoretical Study

scholarly journals THEORETICAL STUDY OF THE REACTION MECHANISM 1,2-ETHANEDIIOL WITH 1,3-DICHLOROPROPENE

2020 ◽  
Vol 2018 (1) ◽  
pp. 68-77
Author(s):  
Elena Chirkina ◽  
Leonid Krivdin ◽  
Nikolay Korchevin
Keyword(s):  
Carbon Atom ◽  
Chlorine Atom ◽  
Sulfur Atom ◽  
Density Functional ◽  
Theoretical Study ◽  
Thiol Group ◽  
Nucleophilic Attack ◽  
Substitution Product ◽  
Reaction Proceeds ◽  
Theoretical Mechanism

The theoretical mechanism of the interaction of 1,3-dichloropropene with 1,2-ethanedithiol in the system "hydrazine hydrate-KOH" has been proposed by the method of B3LYP / 6-311 ++ G (d, p) in the framework of the theory of the electron-density functional according to which the reaction proceeds successively in several stages, including the nucleophilic substitution of the chlorine atom present in the sp3-hybridized carbon atom with a sulfur atom to form a mono-substitution product that undergoes a prototropic allylic rearrangement that migrates the double bond to the sulfur atom, followed by closure in the dithiolane cycle due to the nucleophilic attack of the sulfide anion of the second thiol group of the reagent per carbon atom located in the γ-position with respect to the second chlorine atom.

Hydroxyl Radical Promotes the Direct Iodination of Aromatic Compounds with Iodine in Water: A Combined Experimental and Theoretical Study

2012 ◽  
Vol 354 (4) ◽  
pp. 720-729 ◽  
Author(s):  
Peng Zhang ◽  
Dongqing Sun ◽  
Mingwei Wen ◽  
Jingkui Yang ◽  
Kebin Zhou ◽  
...  
Keyword(s):  
Hydroxyl Radical ◽  
Aromatic Compounds ◽  
Theoretical Study

Theoretical Study on the Gas Phase Reaction of Allyl Alcohol with Hydroxyl Radical

2013 ◽  
Vol 117 (30) ◽  
pp. 6629-6640 ◽  
Author(s):  
Yunju Zhang ◽  
Kai Chao ◽  
Jingyu Sun ◽  
Zhongmin Su ◽  
Xiumei Pan ◽  
...  
Keyword(s):  
Hydroxyl Radical ◽  
Gas Phase ◽  
Allyl Alcohol ◽  
Theoretical Study ◽  
Phase Reaction ◽  
Gas Phase Reaction

Theoretical study of mechanism and kinetics for the addition of hydroxyl radical to phenol

2011 ◽  
Vol 55 (2) ◽  
pp. 270-276 ◽  
Author(s):  
PengZhen Wu ◽  
Jian Li ◽  
ShuJin Li ◽  
Fu-Ming Tao
Keyword(s):  
Hydroxyl Radical ◽  
Theoretical Study ◽  
Mechanism And Kinetics

scholarly journals Glutathione – Hydroxyl Radical Interaction: A Theoretical Study on Radical Recognition Process

PLoS ONE ◽  
2013 ◽  
Vol 8 (9) ◽  
pp. e73652 ◽  
Author(s):  
Béla Fiser ◽  
Balázs Jójárt ◽  
Imre G. Csizmadia ◽  
Béla Viskolcz
Keyword(s):  
Hydroxyl Radical ◽  
Theoretical Study ◽  
Recognition Process ◽  
Radical Interaction
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