The relationship between proximity and reactivity. An ab initio study of the flexibility of the OH.bul. + CH4 hydrogen abstraction transition state and a force-field model for the transition states of intramolecular hydrogen abstractions

1988 ◽  
Vol 53 (8) ◽  
pp. 1650-1664 ◽  
Author(s):  
Andrea E. Dorigo ◽  
K. N. Houk
Keyword(s):  
Transition State ◽  
Force Field ◽  
Ab Initio ◽  
Field Model ◽  
Hydrogen Abstraction ◽  
Transition States ◽  
Ab Initio Study ◽  
Intramolecular Hydrogen ◽  
The Relationship

scholarly journals Ab initio Study of Nucleophilic Aromatic Substitution of Polyfluorobenzene

1999 ◽  
Vol 23 (9) ◽  
pp. 528-529
Author(s):  
Kiyoshi Tanaka ◽  
Makoto Deguchi ◽  
Satoru Iwata
Keyword(s):  
Transition State ◽  
Ab Initio ◽  
Transition States ◽  
Nucleophilic Aromatic Substitution ◽  
Bond Breaking ◽  
Aromatic Substitution ◽  
Ab Initio Study ◽  
Rate Determining Step ◽  
Elimination Mechanism ◽  
The Stability

Calculations at ab initio levels of theory of the nucleophilic aromatic substitution of pentafluoronitrobenzene with amines demonstrate an addition–elimination mechanism (SNAr), with the rate-determining step at the second transition state involving C–F bond breaking, and support the ortho-selectivity of the reactions based on the stability of the second transition states.

Ab Initio Study on the Kinetics of Hydrogen Abstraction for the H + Alkene → H2+ Alkenyl Reaction Class

2007 ◽  
Vol 111 (11) ◽  
pp. 2156-2165 ◽  
Author(s):  
Lam K. Huynh ◽  
Sylwester Panasewicz ◽  
Artur Ratkiewicz ◽  
Thanh N. Truong
Keyword(s):  
Ab Initio ◽  
Hydrogen Abstraction ◽  
Ab Initio Study ◽  
Kinetics Of
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