Mostrar el registro sencillo del ítem
A bonding evolution analysis for the thermal Claisen rearrangement: an experimental and theoretical exercise for testing the electron density flow
dc.contributor.author | González Navarrete, Patricio | |
dc.contributor.author | Andres, Juan | |
dc.contributor.author | Safont Villarreal, Vicent Sixte | |
dc.date.accessioned | 2019-04-11T11:11:04Z | |
dc.date.available | 2019-04-11T11:11:04Z | |
dc.date.issued | 2018 | |
dc.identifier.citation | GONZÁLEZ-NAVARRETE, Patricio; ANDRÉS, Juan; SAFONT, V. Sixte. A bonding evolution analysis for the thermal Claisen rearrangement: an experimental and theoretical exercise for testing the electron density flow. Physical Chemistry Chemical Physics, 2018, vol. 20, no 1, p. 535-541. | ca_CA |
dc.identifier.issn | 1463-9076 | |
dc.identifier.issn | 1463-9084 | |
dc.identifier.uri | http://hdl.handle.net/10234/182297 | |
dc.description.abstract | A comprehensive theoretical investigation of the thermal Claisen rearrangement of allyl vinyl ether (AVE) to allylacetaldehyde has been carried out. We present the use of the electron localization function (ELF) to monitor the bonding evolution aspects in the course of this thermal rearrangement and the results are compared with a photo-impulsive process where instantaneous vibration frequencies are monitored [Phys. Chem. Chem. Phys., 2011, 12, 5546-5555]. Our results reveal an asynchronous electron density rearrangement inasmuch that the breaking of the C3-O bond and the formation of the C1- C5 do not take place simultaneously. We also demonstrate how the bonding evolution brings about the natural appearance of the curly arrows representing the electronic flow in molecular rearrangements. This holds the key to gaining an unprecedented insight into the mapping of the electron density flow while the bonds change throughout the reaction progress. | ca_CA |
dc.format.extent | 16 p. | ca_CA |
dc.format.mimetype | application/pdf | ca_CA |
dc.language.iso | eng | ca_CA |
dc.publisher | Royal Society of Chemistry | ca_CA |
dc.relation.isPartOf | Phys. Chem. Chem. Phys., 2018, Vol. 20, Issue 1. | ca_CA |
dc.rights | This journal is © the Owner Societies 2018 | ca_CA |
dc.rights.uri | http://rightsstatements.org/vocab/InC/1.0/ | * |
dc.subject | Electron Localization Function | ca_CA |
dc.subject | Reaction Mechanism | ca_CA |
dc.subject | Claisen Rearrangement | ca_CA |
dc.subject | Electronic Flow | ca_CA |
dc.title | A bonding evolution analysis for the thermal Claisen rearrangement: an experimental and theoretical exercise for testing the electron density flow | ca_CA |
dc.type | info:eu-repo/semantics/article | ca_CA |
dc.identifier.doi | https://doi.org/10.1039/c7cp07557j | |
dc.relation.projectID | PrometeoII/2014/022 ; ACOMP/2015/1202 ; UJI-B2016-25 ; CTQ2015-65207-P | ca_CA |
dc.rights.accessRights | info:eu-repo/semantics/openAccess | ca_CA |
dc.relation.publisherVersion | https://pubs.rsc.org/en/content/articlelanding/2018/cp/c7cp07557j#!divAbstract | ca_CA |
dc.type.version | info:eu-repo/semantics/acceptedVersion | ca_CA |
Ficheros en el ítem
Este ítem aparece en la(s) siguiente(s) colección(ones)
-
QFA_Articles [825]
Articles de publicacions periòdiques