A Theoretical Study of Chlorine Atom and Methyl Radical Addition to Nitrogen Bases:  Why Do Cl Atoms Form Two-Center−Three-Electron Bonds Whereas CH3Radicals Form Two-Center−Two-Electron Bonds?

1996 ◽  
Vol 118 (43) ◽  
pp. 10571-10576 ◽  
Author(s):  
Michael L. McKee ◽  
Athanassios Nicolaides ◽  
Leo Radom
Keyword(s):  
Chlorine Atom ◽  
Theoretical Study ◽  
Radical Addition ◽  
Methyl Radical ◽  
Nitrogen Bases ◽  
Cl Atoms

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.

Comparison of the Kinetics and Thermodynamics for Methyl Radical Addition to CC, CO, and CS Double Bonds

2004 ◽  
Vol 126 (6) ◽  
pp. 1732-1740 ◽  
Author(s):  
David J. Henry ◽  
Michelle L. Coote ◽  
Rodolfo Gómez-Balderas ◽  
Leo Radom
Keyword(s):  
Radical Addition ◽  
Double Bonds ◽  
Methyl Radical ◽  
Kinetics And Thermodynamics

Directive effects and selectivity in radical addition reactions: A theoretical study

1984 ◽  
Vol 110 (3-4) ◽  
pp. 293-302 ◽  
Author(s):  
R. Ponec ◽  
J. Málek ◽  
W. Kühnel ◽  
E. Gey
Keyword(s):  
Theoretical Study ◽  
Radical Addition ◽  
Addition Reactions

Theoretical study on the methyl radical with chlorinated methyl radicals CH3−nCln (n = 1, 2, 3) and CCl2

2007 ◽  
Vol 28 (5) ◽  
pp. 865-876 ◽  
Author(s):  
Jian Wang ◽  
Yi-Hong Ding ◽  
Shao-Wen Zhang ◽  
Chia-Chung Sun
Keyword(s):  
Theoretical Study ◽  
Methyl Radicals ◽  
Methyl Radical
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