Three-Fragment Counterpoise Correction of Potential Energy Curves for Proton-Transfer Reactions

2003 ◽  
Vol 107 (38) ◽  
pp. 7589-7596 ◽  
Author(s):  
Alessandro Ponti ◽  
Massimo Mella
Keyword(s):  
Potential Energy ◽  
Proton Transfer ◽  
Potential Energy Curves ◽  
Transfer Reactions ◽  
Counterpoise Correction ◽  
Proton Transfer Reactions

scholarly journals Potential energy curves in proton transfer reactions

1940 ◽  
Vol 176 (964) ◽  
pp. 114-121 ◽  
Keyword(s):  
Potential Energy ◽  
Proton Transfer ◽  
First Principles ◽  
Covalent Binding ◽  
Potential Energy Curves ◽  
Transfer Reactions ◽  
Ionic State ◽  
Proton Transfer Reactions ◽  
Catalytic Power ◽  
Basic Strength

The potential energy curves involved in proton transfer reactions are discussed, with special reference to the base-catalysed prototropy of ketones. The assumption of covalent binding throughout is inadequate to account in detail for the relations observed between basic strength and catalytic power. Approximate calculations from first principles show that the ionic state may well be of importance in this type of reaction, and the energy curves constructed on this basis give a much more satisfactory picture of the experimental facts.

scholarly journals On the development of a gold-standard potential energy surface for the OH− + CH3I reaction

2020 ◽  
Vol 22 (7) ◽  
pp. 3775-3778 ◽  
Author(s):  
Domonkos A. Tasi ◽  
Tibor Győri ◽  
Gábor Czakó
Keyword(s):  
Potential Energy ◽  
Proton Transfer ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Gold Standard ◽  
Energy Surface ◽  
Transfer Reactions ◽  
Standard Potential ◽  
Proton Transfer Reactions

We develop the first accurate full-dimensional ab initio PES for the OH− + CH3I SN2 and proton-transfer reactions treating the failure of CCSD(T) at certain geometries.

scholarly journals High-level ab initio potential energy surface and dynamics of the F−+ CH3I SN2 and proton-transfer reactions

2017 ◽  
Vol 8 (4) ◽  
pp. 3164-3170 ◽  
Author(s):  
Balázs Olasz ◽  
István Szabó ◽  
Gábor Czakó
Keyword(s):  
Potential Energy ◽  
Proton Transfer ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Energy Surface ◽  
Transfer Reactions ◽  
Proton Transfer Reactions ◽  
High Level

The first analyticalab initiopotential energy surface reveals the dynamics and different mechanisms of the F−+ CH3I reaction.

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