1,2 Anionotropic rearrangement of lithium-(1-alkynyl) triorganoborates: semi-empirical analysis of the transition state

2001 ◽  
Vol 538 (1-3) ◽  
pp. 1-7 ◽  
Author(s):  
C.A. Threlfall ◽  
T.E. Cole
Keyword(s):  
Transition State ◽  
Empirical Analysis ◽  
Semi Empirical

Étude théorique des réactions d'abstraction d'hydrogène , avec R, X≡H, CH3, NH2,OH et F

1985 ◽  
Vol 63 (7) ◽  
pp. 1447-1456 ◽  
Author(s):  
Georges Leroy ◽  
Michel Sana ◽  
Anne Tinant
Keyword(s):  
Transition State ◽  
Rate Constants ◽  
Transition State Theory ◽  
Hydrogen Abstraction ◽  
State Theory ◽  
Arrhenius Behavior ◽  
Activation Barriers ◽  
Empirical Procedure ◽  
Semi Empirical ◽  
Theory And Experiment

Hydrogen abstraction reactions [Formula: see text] with R, X≡H, CH3, NH2,OH, and F have been studied at the abinitio 6-31G – UHF level. However, energetic properties were computed at the CI level. Rate constants and Arrhenius parameters have been obtained using the transition state theory formalism with Eckart's tunneling correction. The discrepancy between theoretical and experimental results led us to elaborate a semi-empirical procedure to calculate activation barriers, in which the bonds R—H and X—H are represented by Morse curves. Thus, the agreement between theory and experiment is much better. Moreover, the results obtained by this procedure demonstrate the non-Arrhenius behavior of all the reactions under consideration and allow us to rationalize a large number of experimental facts.

Semi-empirical Analysis of Complex ITC Data from Protein–Surfactant Interactions

2021 ◽  
Author(s):  
Frederik G. Tidemand ◽  
Andrea Zunino ◽  
Nicolai T. Johansen ◽  
Anna Freja Hansen ◽  
Peter Westh ◽  
...  
Keyword(s):  
Empirical Analysis ◽  
Surfactant Interactions ◽  
Semi Empirical
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