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Understanding reaction mechanisms in organic chemistry from catastrophe theory applied to the electron localization function topology
dc.contributor.author | Polo Ortiz, Victoriano | |
dc.contributor.author | Andres, Juan | |
dc.contributor.author | Berski, Slawomir | |
dc.contributor.author | Domingo, Luis R. | |
dc.contributor.author | Silvi, Bernard | |
dc.date.accessioned | 2013-10-10T11:26:02Z | |
dc.date.available | 2013-10-10T11:26:02Z | |
dc.date.issued | 2008 | |
dc.identifier.citation | The Journal of Physical Chemistry A, 112, 31, p. 7128–7136 | ca_CA |
dc.identifier.issn | 1089-5639 | |
dc.identifier.uri | http://hdl.handle.net/10234/73966 | |
dc.description.abstract | Thomʼs catastrophe theory applied to the evolution of the topology of the electron localization function (ELF) gradient field constitutes a way to rationalize the reorganization of electron pairing and a powerful tool for the unambiguous determination of the molecular mechanisms of a given chemical reaction. The identification of the turning points connecting the ELF structural stability domains along the reaction pathway allows a rigorous characterization of the sequence of electron pair rearrangements taking place during a chemical transformation, such as multiple bond forming/breaking processes, ring closure processes, creation/annihilation of lone pairs, transformations of C−C multiple bonds into single ones. The reaction mechanism of some relevant organic reactions: Diels−Alder, 1,3-dipolar cycloaddition and Cope rearrangement are reviewed to illustrate the potential of the present approach. | ca_CA |
dc.format.extent | 8 p. | ca_CA |
dc.language.iso | eng | ca_CA |
dc.publisher | American Chemical Society | ca_CA |
dc.rights | Copyright © 2008 American Chemical Society | ca_CA |
dc.rights.uri | http://rightsstatements.org/vocab/InC/1.0/ | * |
dc.subject | Chemical reactions | ca_CA |
dc.subject | Chemical stability | ca_CA |
dc.subject | Disasters | ca_CA |
dc.subject | Topology | ca_CA |
dc.title | Understanding reaction mechanisms in organic chemistry from catastrophe theory applied to the electron localization function topology | ca_CA |
dc.type | info:eu-repo/semantics/article | ca_CA |
dc.identifier.doi | http://dx.doi.org/10.1021/jp801429m | |
dc.rights.accessRights | info:eu-repo/semantics/restrictedAccess | ca_CA |
dc.relation.publisherVersion | http://pubs.acs.org/doi/abs/10.1021/jp801429m | ca_CA |
dc.type.version | info:eu-repo/semantics/publishedVersion | ca_CA |
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