Insights into the mechanism of an S N2 reaction from the reaction force and the reaction electronic flux
| Author | dc.contributor.author | Giri, Santanab | |
| Author | dc.contributor.author | Echegaray, Eleonora | |
| Author | dc.contributor.author | Ayers, Paul W. | |
| Author | dc.contributor.author | Núñez Vásquez, Álvaro | |
| Author | dc.contributor.author | Lund Plantat, Fernando | |
| Author | dc.contributor.author | Toro Labbé, Alejandro | |
| Admission date | dc.date.accessioned | 2018-12-20T14:13:50Z | |
| Available date | dc.date.available | 2018-12-20T14:13:50Z | |
| Publication date | dc.date.issued | 2012 | |
| Cita de ítem | dc.identifier.citation | | J. Phys. Chem. A 2012, 116, 10015−10026 | |
| Identifier | dc.identifier.issn | 10895639 | |
| Identifier | dc.identifier.issn | 15205215 | |
| Identifier | dc.identifier.other | 10.1021/jp3076707 | |
| Identifier | dc.identifier.uri | https://repositorio.uchile.cl/handle/2250/154983 | |
| Abstract | dc.description.abstract | The mechanism of a simple S N2 reaction, viz; OH - + CH 3F = CH 3OH + F - has been studied within the framework of reaction force and reaction electronic flux. We have computationally investigated three different types of reaction mechanisms with two different types of transition states, leading to two different products. The electronic transfer contribution of the reaction electronic flux was found to play a crucial role in this reaction. Natural bond order analysis and dual descriptor provide additional support for elucidating the mechanism of this reaction | |
| Lenguage | dc.language.iso | en | |
| Publisher | dc.publisher | American Chemical Society | |
| Type of license | dc.rights | Attribution-NonCommercial-NoDerivs 3.0 Chile | |
| Link to License | dc.rights.uri | http://creativecommons.org/licenses/by-nc-nd/3.0/cl/ | |
| Source | dc.source | Journal of Physical Chemistry A | |
| Keywords | dc.subject | Density-functional theory | |
| Keywords | dc.subject | Potential -energy surface | |
| Keywords | dc.subject | Nucleophilic displacement-reactions | |
| Keywords | dc.subject | Gas-phase | |
| Keywords | dc.subject | Chemical reactivity | |
| Keywords | dc.subject | AB-initio | |
| Keywords | dc.subject | Excitation-energies | |
| Keywords | dc.subject | Reaction coordinate | |
| Keywords | dc.subject | Hydrogen-transfer | |
| Keywords | dc.subject | Activation | |
| Título | dc.title | Insights into the mechanism of an S N2 reaction from the reaction force and the reaction electronic flux | |
| Document type | dc.type | Artículo de revista | |
| Cataloguer | uchile.catalogador | apc | |
| Indexation | uchile.index | Artículo de publicación SCOPUS | |
| Indexation | uchile.index | Artículo de publicación ISI | |
| uchile.cosecha | uchile.cosecha | SI |
Files in this item
This item appears in the following Collection(s)
-
Artículos de revistas
Artículos de revistas
Except where otherwise noted, this item's license is described as Attribution-NonCommercial-NoDerivs 3.0 Chile
Related items
Showing items related by title, author, creator and subject.
-
(American Chemical Society, 2020)In this article, we present a complementary analysis based on the reaction force F(xi)/reaction force constant kappa(xi) and noncovalent interactions (NCI) index to characterize the energetics (kinetic and thermodynamics) ...
-
(Springer International Publishing, 2018)The effects of carbon dioxide in the atmosphere can be reduced by closing anthropogenic cycles, and the methanation of carbon dioxide with hydrogen provides a promising option. Nevertheless, the reaction mechanism of ...
-
(Royal Society of Chemistry, 2019)In this paper, we assess the performance of 24 density functional theory (DFT) based methods classified into 5 categories (GGA, MGGA, HGGA, HMGGA and DHGGA) in predicting reaction energetics, transition state geometries, ...
