Muestra métricas de impacto externas asociadas a la publicación. Para mayor detalle:
| Indexado |
|
||||
| DOI | 10.1002/SLCT.201601384 | ||||
| Año | 2016 | ||||
| Tipo | artículo de investigación |
Citas Totales
Autores Afiliación Chile
Instituciones Chile
% Participación
Internacional
Autores
Afiliación Extranjera
Instituciones
Extranjeras
The nature of the electron delocalisation pattern within a cyclic structure, i.e. the aromatic character, is examined for six-membered pseudocyclic transition state structures (TSs) involved in five representative examples of so-called pericyclic reactions. Results of the electron localisation function (ELF) and the quantum theory of atoms in molecules (QTAIM) analyses of the electron density evidence that in four of the cases, at least one pair of atoms are not bound at the TS configuration, thus precluding a possible cyclic conjugation. These findings make it possible to rule out the aromatic character of these TSs. High values of the synchronicity Sy index at the TSs contrast with the bonding changes evidenced by ELF topological analysis. The magnitude of the nucleus independent chemical shift (NICS) computed for the five TSs becomes much more negative than that of the reference system, benzene, with no obvious relation to the strong evidence of the pattern of delocalisation revealed by the topological analysis of ELF and QTAIM for each TS. The topology of the anisotropy of current induced density (ACID) at each TS reveals the actual existence of strong non-symmetrical patterns of electron delocalisation of the five TSs.
| Ord. | Autor | Género | Institución - País |
|---|---|---|---|
| 1 | Domingo, Luis R. | Hombre |
Univ Valencia - España
University of Valencia - España Universitat de València - España |
| 2 | Rios-Gutierrez, Mar | - |
Univ Valencia - España
University of Valencia - España Universitat de València - España |
| 3 | CHAMORRO-JIMENEZ, EDUARDO ENRIQUE | Hombre |
Universidad Nacional Andrés Bello - Chile
|
| 4 | PEREZ-LOPEZ, PATRICIA DEL CARMEN | Mujer |
Universidad Nacional Andrés Bello - Chile
|
| Fuente |
|---|
| Ministerio de Economía y Competitividad |
| Fondo Nacional de Desarrollo Científico y Tecnológico |
| FONDECYT (Chile) |
| Universidad Andrés Bello |
| European Social Fund |
| Fondo Nacional de Desarrollo CientÃfico y Tecnológico |
| Ministerio de EconomÃa y Competitividad |
| Universidad Andres Bello (UNAB) |
| Agencia de Cooperación Internacional de Las Illes Balears |
| Universidad Andrés Bello |
| Ministry of Economy and Competitiveness of the Spanish Government |
| Agencia de Cooperación Internacional de Las Illes Balears |
| Center for Plant Conservation |
| Millennium Nucleus Chemical Processes and Catalysis |
| Agradecimiento |
|---|
| This work has been supported by the Ministry of Economy and Competitiveness of the Spanish Government, project CTQ2013-45646-P, Fondecyt (Chile) grants 1140341 and 1140343, Millennium Nucleus Chemical Processes and Catalysis (CPC) project No. 120082, and the Universidad Andres Bello (UNAB) for continuous support through research grants DI-806-15/R and DI-793-15/R. Prof L.R.D. also thanks FONDECYT for continuous support through Cooperacion Internacional. M. R.-G. thanks the Ministry of Economy and Competitiveness for a pre-doctoral contract co-financed by the European Social Fund (BES-2014-068258). We are indebted to Prof Dr Rainer Herges for kindly providing us a copy of the ACID software package. |
| This work has been supported by the Ministry of Economy and Competitiveness of the Spanish Government, project CTQ2013-45646-P, Fondecyt (Chile) grants 1140341 and 1140343, Millennium Nucleus Chemical Processes and Catalysis (CPC) project No. 120082, and the Universidad Andres Bello (UNAB) for continuous support through research grants DI-806-15/R and DI-793-15/R. Prof L.R.D. also thanks FONDECYT for continuous support through Cooperación Internacional. M. R.-G. thanks the Ministry of Economy and Competitiveness for a pre-doctoral contract cofinanced by the European Social Fund (BES-2014-068258). We are indebted to Prof Dr Rainer Herges for kindly providing us a copy of the ACID software package. |