DFT Study of the Cyclization of 1,2-divinylbenzene snd Derivatives
| dc.contributor.affiliation | Universidade de Santiago de Compostela. Departamento de Química Física | gl |
| dc.contributor.author | Cabaleiro Lago, Enrique Manuel | |
| dc.contributor.author | Peña Gallego, María de los Ángeles | |
| dc.contributor.author | Rodríguez Otero, Jesús | |
| dc.date.accessioned | 2021-08-17T11:31:46Z | |
| dc.date.available | 2021-08-17T11:31:46Z | |
| dc.date.issued | 2006 | |
| dc.description | The 10th International Electronic Conference on Synthetic Organic Chemistry session Computational Chemistry | |
| dc.description.abstract | Electrocyclization reactions of 1,2-divinylbenzene and several related molecules were studied by performing density functional theory (DFT) calculations together with the 6-31+G* basis set. Reactants, products, and transition states for each reaction were localized and the IRC connecting reactants and products was also obtained. Magnetic properties were evaluated along the reaction path to elucidate the characteristics of the reactions studied with respect to their aromaticity and pericyclic character. Though reactions B and C seem to be borderline cases between pericyclic andpseudopericyclic behaviour, the analysis of different magnetic properties allow us to conclude that all reactions studied are pericyclic | gl |
| dc.identifier.citation | Cabaleiro-Lago, E.M.; Peña-Gallego, A.; Rodríguez-Otero, J. DFT Study of the Cyclization of 1,2-divinylbenzene snd Derivatives, in Proceedings of the 10th International Electronic Conference on Synthetic Organic Chemistry, 1–30 November 2006, MDPI: Basel, Switzerland, doi:10.3390/ecsoc-10-01457 | gl |
| dc.identifier.doi | 10.3390/ecsoc-10-01457 | |
| dc.identifier.isbn | 3-906980-18-9 | |
| dc.identifier.uri | http://hdl.handle.net/10347/26818 | |
| dc.language.iso | eng | gl |
| dc.publisher | MDPI | gl |
| dc.relation.ispartofseries | Electronic Conference on Synthetic Organic Chemistry;10 | |
| dc.relation.publisherversion | https://doi.org/10.3390/ecsoc-10-01457 | gl |
| dc.rights | ©2007 by MDPI, Basel, Switzerland. Open Access | gl |
| dc.rights.accessRights | open access | gl |
| dc.title | DFT Study of the Cyclization of 1,2-divinylbenzene snd Derivatives | gl |
| dc.type | book part | gl |
| dspace.entity.type | Publication | |
| relation.isAuthorOfPublication | cae389b7-4a38-481e-b348-4a3d4d6707fb | |
| relation.isAuthorOfPublication | 41c7b009-96a5-4225-97dc-0feda160d770 | |
| relation.isAuthorOfPublication.latestForDiscovery | cae389b7-4a38-481e-b348-4a3d4d6707fb |
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