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A DFT study of the reactivity indexes of ionic [4 + 2+] Diels-Alder cycloaddition to nitrilium and immonium ions
| dc.contributor.author | Castillo, Raquel | |
| dc.contributor.author | Andres, Juan | |
| dc.date.accessioned | 2012-06-06T14:41:37Z | |
| dc.date.available | 2012-06-06T14:41:37Z | |
| dc.date.issued | 2011-02 | |
| dc.identifier.citation | Letters in Organic Chemistry (Febr. 20119), vol. 8, no. 2, pp. 104-107 | ca_CA |
| dc.identifier.issn | 1570-1786 | |
| dc.identifier.issn | 1875-6255 | |
| dc.identifier.uri | http://hdl.handle.net/10234/41120 | |
| dc.description.abstract | The global electrophilicity index, defined within the conceptual density functional theory (DFT), was used to classify the dienes and dienophiles currently used in Diels-Alder reactions on a unique scale of electrophilicity. The index, obtained within the Kohn-Sham scheme, is based on the HOMO and LUMO energies. A systematic study of the global reactivity indexes of the reagents involved in formal [4 + 2+] Diels-Alder cycloaddition reactions of nitrilium and immonium ions with isoprene is presented | ca_CA |
| dc.format.extent | 4 p. | ca_CA |
| dc.format.mimetype | application/pdf | ca_CA |
| dc.language.iso | eng | ca_CA |
| dc.publisher | Bentham Science Publishers | ca_CA |
| dc.relation.isFormatOf | Versió post-print del document publicat a: http://www.benthamdirect.org/pages/b_viewarticle.php | ca_CA |
| dc.rights | © 2011 Bentham Science Publishers | ca_CA |
| dc.rights.uri | http://rightsstatements.org/vocab/InC/1.0/ | * |
| dc.subject | Diels-Alder | ca_CA |
| dc.subject | Reactivity indexes | ca_CA |
| dc.subject | Nitrilium | ca_CA |
| dc.subject | Immonium | ca_CA |
| dc.subject | Electrophilicity | ca_CA |
| dc.subject | Nucleophilicity | ca_CA |
| dc.subject | Huckel molecular orbital (HMO) theory | ca_CA |
| dc.subject | Electrofugality and nucleofugality | ca_CA |
| dc.subject | Berny analytical gradient | ca_CA |
| dc.subject | Isoprene | ca_CA |
| dc.title | A DFT study of the reactivity indexes of ionic [4 + 2+] Diels-Alder cycloaddition to nitrilium and immonium ions | ca_CA |
| dc.type | info:eu-repo/semantics/article | ca_CA |
| dc.identifier.doi | http://dx.doi.org/10.2174/157017811794697449 | |
| dc.rights.accessRights | info:eu-repo/semantics/openAccess | ca_CA |
| dc.type.version | info:eu-repo/semantics/acceptedVersion |
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