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 |
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