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| Campo DC | Valor | Lengua/Idioma |
|---|---|---|
| dc.provenance | Universidad Nacional de Rosario.RepHipUNR | - |
| dc.creator | Grimblat, Nicolás | - |
| dc.creator | Sarotti, Ariel Marcelo | - |
| dc.creator | Kaufman, Teodoro Saúl | - |
| dc.creator | Simonetti, Sebastián Osvaldo | - |
| dc.date | 2016-10-07 | - |
| dc.date | 2016-10-07 | - |
| dc.date.accessioned | 2019-07-15T19:04:53Z | - |
| dc.date.available | 2019-07-15T19:04:53Z | - |
| dc.date.issued | 2016-10-07 | - |
| dc.date.issued | 2016-10-07 | - |
| dc.identifier | 1477-0520 | - |
| dc.identifier | http://hdl.handle.net/2133/10491 | - |
| dc.identifier | http://hdl.handle.net/2133/10491 | - |
| dc.identifier.uri | http://rodna.bn.gov.ar/jspui/handle/bnmm/570825 | - |
| dc.description | The Duff reaction is one of the most employed methods for the ortho-formylation of phenols; however, not much is truly known about its mechanism. Using DFT calculations, we disclose the first theoretical study regarding the selectivity-determining step of the reaction. We have found that this stage is governed by a hydrogen bond, that gives rise to a cyclohexa-2,4-dienone intermediate and establishes the position where the formylation will take place. These findings were evaluated by analysis of the reaction outcome of several non-symmetrically substituted phenols. | - |
| dc.description | Fil: Grimblat, Nicolás. Universidad Nacional de Rosario. Facultad de Ciencias Bioquímicas y Farmacéuticas. Instituto de Química Rosario (IQUIR-CONICET); Argentina. | - |
| dc.description | Fil: Sarotti, Ariel Marcelo. Universidad Nacional de Rosario. Facultad de Ciencias Bioquímicas y Farmacéuticas. Instituto de Química Rosario (IQUIR-CONICET); Argentina. | - |
| dc.description | Fil: Kaufman, Teodoro Saúl. Universidad Nacional de Rosario. Facultad de Ciencias Bioquímicas y Farmacéuticas. Instituto de Química Rosario (IQUIR-CONICET); Argentina. | - |
| dc.description | Fil: Simonetti, Sebastián Osvaldo. Universidad Nacional de Rosario. Facultad de Ciencias Bioquímicas y Farmacéuticas. Instituto de Química Rosario (IQUIR-CONICET); Argentina. | - |
| dc.format | application/pdf | - |
| dc.language | eng | - |
| dc.publisher | Royal Society of Chemistry | - |
| dc.relation | http://pubs.rsc.org/en/content/articlelanding/2016/ob/c6ob01887d#!divAbstract | - |
| dc.relation | doi:10.1039/C6OB01887D | - |
| dc.rights | info:eu-repo/semantics/openAccess | - |
| dc.source | reponame:RepHipUNR (UNR) | - |
| dc.source | instname:Universidad Nacional de Rosario | - |
| dc.source | instacron:UNR | - |
| dc.source.uri | http://hdl.handle.net/2133/10491 | - |
| dc.subject | Duff Reaction | - |
| dc.subject | Ortho-formylation of Phenols | - |
| dc.subject | DFT Calculations | - |
| dc.subject | Hydrogen Bond | - |
| dc.subject | Non-symmetrically Substituted Phenols | - |
| dc.title | A theoretical study of the Duff reaction : insights into its selectivity | - |
| dc.type | info:eu-repo/semantics/article | - |
| dc.type | info:eu-repo/semantics/publishedVersion | - |
| dc.type | artículo | - |
| dc.type | info:ar-repo/semantics/articulo | - |
| Aparece en las colecciones: | Universidad Nacional de Rosario. RepHipUNR | |
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