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 of the Stability of the Ylide-like Intermediate Methyleneoxonium in the Reaction between Singlet Methylene and Water

1996 ◽  
Vol 118 (23) ◽  
pp. 5408-5411 ◽  
Author(s):  
Carlos Gonzalez ◽  
Albeiro Restrepo-Cossio ◽  
Manuel Márquez ◽  
Kenneth B. Wiberg
Keyword(s):  
Ab Initio ◽  
Ab Initio Study ◽  
The Stability ◽  
Singlet Methylene

scholarly journals Ab initio study of the stability of intrinsic and extrinsic Ag point defects in 3C SiC

2018 ◽  
Vol 510 ◽  
pp. 596-602 ◽  
Author(s):  
Nanjun Chen ◽  
Qing Peng ◽  
Zhijie Jiao ◽  
Isabella van Rooyen ◽  
William F. Skerjanc ◽  
...  
Keyword(s):  
Ab Initio ◽  
Point Defects ◽  
Ab Initio Study ◽  
The Stability

Ab initio study toward designing transition-state analogues which elicit proteolytic catalytic antibodies

2000 ◽  
Vol 13 (3) ◽  
pp. 167-175 ◽  
Author(s):  
Kazuko Shimazaki ◽  
Hiroyuki Kakinuma ◽  
Kyoko Takahashi ◽  
Shigeo Niihata ◽  
Naoko Takahashi ◽  
...  
Keyword(s):  
Transition State ◽  
Ab Initio ◽  
Catalytic Antibodies ◽  
Ab Initio Study ◽  
Transition State Analogues
Sign in / Sign up

Export Citation Format

Share Document