Proton Transfers from Carbon Acids Activated by π-Acceptors. Changes in Intrinsic Barriers and Transition State Imbalances Induced by a Cyano Group. An ab Initio Study

2003 ◽  
Vol 68 (18) ◽  
pp. 6870-6879 ◽  
Author(s):  
Claude F. Bernasconi ◽  
Philip J. Wenzel
Keyword(s):  
Transition State ◽  
Ab Initio ◽  
Cyano Group ◽  
Ab Initio Study ◽  
Proton Transfers ◽  
Carbon Acids

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

Kinetics of Proton Transfer Reactions of Carbon Acids. II. Reaction of Di-(4-nitrophenyl)methane with Alkoxide Bases

1972 ◽  
Vol 50 (1) ◽  
pp. 24-30 ◽  
Author(s):  
A. Jarczewski ◽  
K. T. Leffek
Keyword(s):  
Proton Transfer ◽  
Transition State ◽  
Rate Constants ◽  
Activation Parameters ◽  
Transfer Reactions ◽  
Activation Process ◽  
Proton Transfers ◽  
Proton Transfer Reactions ◽  
Carbon Acids ◽  
Kinetics Of

The second-order rate constants have been measured over a range of temperatures for the proton-transter reactions from di-(4-nitrophenyl)methane to ethoxide, isopropoxide, and t-butoxide ions in solvents consisting of the corresponding alcohols containing 10% toluene by volume. The activation parameters ΔH≠ and ΔS≠ have been calculated and an interpretation of them is given in terms of solvation effects during the activation process. A comparison between the activation parameters for proton transfers and E2 olefin-forming β-elimination reactions is made and discussed with respect to transition state character of the latter reactions.

An ab Initio Study of the Transition State and Forward and Reverse Rate Constants for C2H5⇌ H + C2H4

1996 ◽  
Vol 100 (13) ◽  
pp. 5354-5361 ◽  
Author(s):  
William L. Hase ◽  
H. Bernhard Schlegel ◽  
Vsevolod Balbyshev ◽  
Michael Page
Keyword(s):  
Transition State ◽  
Ab Initio ◽  
Rate Constants ◽  
Ab Initio Study
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