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Theoretical study of alkaline of aniline
| dc.creator | Caglieri, Silvana | |
| dc.creator | Macaño, Hèctor Rubèn | |
| dc.creator | Zanel, Pamela | |
| dc.date.accessioned | 2024-07-25T21:35:50Z | |
| dc.date.available | 2024-07-25T21:35:50Z | |
| dc.date.issued | 2015 | |
| dc.identifier.citation | Biological and Environmental Sciences.2015 | es_ES |
| dc.identifier.uri | http://hdl.handle.net/20.500.12272/11175 | |
| dc.description.abstract | A theoretical study of alkaline acetylation of aniline from the analysis of intermediate of the reaction was carried out. Geometries of all species involved in the reaction were made and identified. All of the geometry optimizations were performed and the energies were calculated by the method DFT with B3LYP level of theory and using the method MP2. The 6-31+G* basis set was adopted. The energy of activation for the reaction was 17.57 kcal/mol. | es_ES |
| dc.format | es_ES | |
| dc.language.iso | eng | es_ES |
| dc.rights | openAccess | es_ES |
| dc.rights.uri | http://creativecommons.org/licenses/by-nc-nd/4.0/ | * |
| dc.rights.uri | Attribution-NonCommercial-NoDerivatives 4.0 Internacional | * |
| dc.subject | Acetylation | es_ES |
| dc.subject | Aniline | es_ES |
| dc.subject | DFT | es_ES |
| dc.subject | MP2 | es_ES |
| dc.subject | Amide | es_ES |
| dc.title | Theoretical study of alkaline of aniline | es_ES |
| dc.type | info:eu-repo/semantics/article | es_ES |
| dc.rights.holder | Caglieri , Silvana; Macaño, Hèctor Rubèn; Zanel, Pamela | es_ES |
| dc.description.affiliation | Fil: Caglieri, Silvana. Universidad Tecnológica Nacional. Facultad Regional Córdoba. Centro de Investigación y Transferencia en Ingeniería Química Ambiental; Argentina. | es_ES |
| dc.description.affiliation | Fil: Macaño, Hèctor Rubèn. Universidad Tecnológica Nacional. Facultad Regional Córdoba. Centro de Investigación y Transferencia en Ingeniería Química Ambiental; Argentina. | es_ES |
| dc.description.affiliation | Fil: Zanel, Pamela. Universidad Tecnológica Nacional. Facultad Regional Córdoba. Centro de Investigación y Transferencia en Ingeniería Química Ambiental; Argentina. | es_ES |
| dc.description.peerreviewed | Peer Reviewed | es_ES |
| dc.type.version | publisherVersion | es_ES |
| dc.rights.use | https://creativecommons.org/licenses/by-nc-sa/4.0/ | es_ES |
| dc.identifier.doi | - |
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